(4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid

C81H116N14O25 — CID 167606571

IUPAC(4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)COCCNC(=O)[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O)Cc1ccc(C(C)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)NC(CCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC
InChIInChI=1S/C81H116N14O25/c1-7-12-58(78(117)94-61(77(116)85-6)38-52-42-88-55-14-9-8-13-53(52)55)92-73(112)45(4)36-64(98)60(35-44(2)3)93-79(118)62-16-11-33-95(62)80(119)59(15-10-31-87-81(83)84)89-67(101)43-120-34-32-86-74(113)51(37-47-17-19-48(20-18-47)46(5)96)41-66(100)57(25-30-72(110)111)91-76(115)50(22-27-69(104)105)40-65(99)56(24-29-71(108)109)90-75(114)49(21-26-68(102)103)39-63(97)54(82)23-28-70(106)107/h8-9,13-14,17-20,42,44-45,49-51,54,56-62,88H,7,10-12,15-16,21-41,43,82H2,1-6H3,(H,85,116)(H,86,113)(H,89,101)(H,90,114)(H,91,115)(H,92,112)(H,93,118)(H,94,117)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H4,83,84,87)/t45-,49?,50?,51-,54-,56-,57-,58?,59+,60+,61?,62+/m1/s1
InChIKeyUORXUIIKCYAVQB-JYFIBLOGSA-N
MW1685.89 g/mol
LogP1.02
Rot. Bonds59

About (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid

(4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid (PubChem CID 167606571) has the molecular formula C81H116N14O25 and a molecular weight of 1685.89 g/mol. Its IUPAC name is (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid
PubChem CID167606571
Molecular FormulaC81H116N14O25
Molecular Weight1685.89 g/mol
Exact Mass1684.82
IUPAC Name(4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)COCCNC(=O)[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O)Cc1ccc(C(C)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)NC(CCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC
InChIInChI=1S/C81H116N14O25/c1-7-12-58(78(117)94-61(77(116)85-6)38-52-42-88-55-14-9-8-13-53(52)55)92-73(112)45(4)36-64(98)60(35-44(2)3)93-79(118)62-16-11-33-95(62)80(119)59(15-10-31-87-81(83)84)89-67(101)43-120-34-32-86-74(113)51(37-47-17-19-48(20-18-47)46(5)96)41-66(100)57(25-30-72(110)111)91-76(115)50(22-27-69(104)105)40-65(99)56(24-29-71(108)109)90-75(114)49(21-26-68(102)103)39-63(97)54(82)23-28-70(106)107/h8-9,13-14,17-20,42,44-45,49-51,54,56-62,88H,7,10-12,15-16,21-41,43,82H2,1-6H3,(H,85,116)(H,86,113)(H,89,101)(H,90,114)(H,91,115)(H,92,112)(H,93,118)(H,94,117)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H4,83,84,87)/t45-,49?,50?,51-,54-,56-,57-,58?,59+,60+,61?,62+/m1/s1
InChIKeyUORXUIIKCYAVQB-JYFIBLOGSA-N
XLogP1.02
TPSA637.90 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds59
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.89
LogP ≤ 51.02
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid with MolForge

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Related Compounds

(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5S)-5-[[2-(2-acetamidoethoxy)acetyl]amino]-6-(4-acetylphenyl)-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-N-[(4R)-8-amino-1-carbamimidamido-5,8-dioxooctan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide;(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 157431852
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 56935620
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid
CID 46881160
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 155542979
(4S)-5-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 118718047
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 90469968
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 175743855
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175948331
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 170907472
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 24887719
(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 159128419
(4R)-5-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2R)-1-[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 71589455

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid (CID 167606571) is (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)COCCNC(=O)[C@@H](CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O)Cc1ccc(C(C)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)NC(CCC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC.
What is the InChIKey of (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid?
The InChIKey is UORXUIIKCYAVQB-JYFIBLOGSA-N. The full InChI is InChI=1S/C81H116N14O25/c1-7-12-58(78(117)94-61(77(116)85-6)38-52-42-88-55-14-9-8-13-53(52)55)92-73(112)45(4)36-64(98)60(35-44(2)3)93-79(118)62-16-11-33-95(62)80(119)59(15-10-31-87-81(83)84)89-67(101)43-120-34-32-86-74(113)51(37-47-17-19-48(20-18-47)46(5)96)41-66(100)57(25-30-72(110)111)91-76(115)50(22-27-69(104)105)40-65(99)56(24-29-71(108)109)90-75(114)49(21-26-68(102)103)39-63(97)54(82)23-28-70(106)107/h8-9,13-14,17-20,42,44-45,49-51,54,56-62,88H,7,10-12,15-16,21-41,43,82H2,1-6H3,(H,85,116)(H,86,113)(H,89,101)(H,90,114)(H,91,115)(H,92,112)(H,93,118)(H,94,117)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H4,83,84,87)/t45-,49?,50?,51-,54-,56-,57-,58?,59+,60+,61?,62+/m1/s1.
What are the key properties of (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid?
(4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid has a molecular weight of 1685.89 g/mol, XLogP of 1.02, 59 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-[[(3R,6S)-6-[[(3R,6R)-6-[(4-acetylphenyl)methyl]-7-[2-[2-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(4S,7R)-8-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethylamino]-1-carboxy-4,7-dioxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-amino-5-oxodecanedioic acid is sourced from PubChem (CID 167606571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).