132993922
  -OEChem-05302104332D

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102190  1  0  0  0  0
102191  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132993922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
27

> <PUBCHEM_CACTVS_HBOND_DONOR>
23

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
49

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzCILAAgCoAiHSPAACAAEgAAAIiIGIAIgKcD6AkTGUYAAmtgCYiAe/n4KOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-[[2-[(2-amino-3-carboxy-propanoyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-[[2-[[2-[[1-benzyl-2-[[1-[[2-[[3-carboxy-1-[[2-[[2-[[2-[[1-[(1-carboxy-4-guanidino-butyl)carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-[[2-[(2-amino-3-carboxy-1-oxopropyl)amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-5-[[2-[[3-carboxy-1-[[1-[[1-[[1-[[4-carboxy-1-[[2-[[2-[[2-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[2-[[3-carboxy-1-[[1-[[1-[[1-[[4-carboxy-1-[[2-[[2-[[2-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[2-[[3-carboxy-1-[[1-[[1-[[1-[[4-carboxy-1-[[2-[[2-[[2-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[[2-[(2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-[[2-[[1-[[1-[[1-[[1-[[1-[[2-[[2-[[2-[[1-[[5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[[2-[(2-amino-3-carboxy-propanoyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-[[2-[[2-[[1-benzyl-2-[[1-[[2-[[3-carboxy-1-[[2-[[2-[[2-[[1-[(1-carboxy-4-guanidino-butyl)carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)

> <PUBCHEM_IUPAC_INCHIKEY>
JAMFMQAPZKXSKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-9.7

> <PUBCHEM_EXACT_MASS>
1464.64810049

> <PUBCHEM_MOLECULAR_FORMULA>
C60H92N18O25

> <PUBCHEM_MOLECULAR_WEIGHT>
1465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
705

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1464.64810049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
103

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
100  43  3
45  44  3
47  52  3
53  60  3
54  55  3
56  69  8
56  70  8
58  68  3
61  66  3
62  67  3
69  75  8
70  76  8
75  80  8
76  80  8
86  87  3
97  99  3

$$$$
