2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)

C121H132Cl2N14O20 — CID 163605931

IUPAC2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)
SMILESCCc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1cc(O)cc(C(=O)n2c(C(=O)CC(NC(=O)c3c(Cl)cc(C(=O)CCc4cccc(O)c4)cc3Cl)C(=O)O)cc3ccccc32)c1
InChIInChI=1S/C36H28Cl2N2O8.C29H36N4O4.2C28H34N4O4/c1-19-11-23(14-25(42)12-19)35(46)40-29-8-3-2-6-21(29)17-30(40)32(44)18-28(36(47)48)39-34(45)33-26(37)15-22(16-27(33)38)31(43)10-9-20-5-4-7-24(41)13-20;1-2-21-22-11-5-7-13-24(22)32-27(21)28(35)33-25(29(36)37)17-18-30-26(34)14-8-4-10-20-16-15-19-9-3-6-12-23(19)31-20;2*1-18-21-10-4-6-12-23(21)31-26(18)27(34)32-24(28(35)36)16-17-29-25(33)13-7-3-9-20-15-14-19-8-2-5-11-22(19)30-20/h2-8,11-17,28,41-42H,9-10,18H2,1H3,(H,39,45)(H,47,48);5,7,11,13,15-16,25,32H,2-4,6,8-10,12,14,17-18H2,1H3,(H,30,34)(H,33,35)(H,36,37);2*4,6,10,12,14-15,24,31H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36)
InChIKeyHBUATUXEYKQLBB-UHFFFAOYSA-N
MW2173.37 g/mol
LogP18.44
Rot. Bonds45

About 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)

2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid) (PubChem CID 163605931) has the molecular formula C121H132Cl2N14O20 and a molecular weight of 2173.37 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid).

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)
PubChem CID163605931
Molecular FormulaC121H132Cl2N14O20
Molecular Weight2173.37 g/mol
Exact Mass2170.91
IUPAC Name2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)
SMILESCCc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1cc(O)cc(C(=O)n2c(C(=O)CC(NC(=O)c3c(Cl)cc(C(=O)CCc4cccc(O)c4)cc3Cl)C(=O)O)cc3ccccc32)c1
InChIInChI=1S/C36H28Cl2N2O8.C29H36N4O4.2C28H34N4O4/c1-19-11-23(14-25(42)12-19)35(46)40-29-8-3-2-6-21(29)17-30(40)32(44)18-28(36(47)48)39-34(45)33-26(37)15-22(16-27(33)38)31(43)10-9-20-5-4-7-24(41)13-20;1-2-21-22-11-5-7-13-24(22)32-27(21)28(35)33-25(29(36)37)17-18-30-26(34)14-8-4-10-20-16-15-19-9-3-6-12-23(19)31-20;2*1-18-21-10-4-6-12-23(21)31-26(18)27(34)32-24(28(35)36)16-17-29-25(33)13-7-3-9-20-15-14-19-8-2-5-11-22(19)30-20/h2-8,11-17,28,41-42H,9-10,18H2,1H3,(H,39,45)(H,47,48);5,7,11,13,15-16,25,32H,2-4,6,8-10,12,14,17-18H2,1H3,(H,30,34)(H,33,35)(H,36,37);2*4,6,10,12,14-15,24,31H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36)
InChIKeyHBUATUXEYKQLBB-UHFFFAOYSA-N
XLogP18.44
TPSA535.54 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.37
LogP ≤ 518.44
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid) with MolForge

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Related Compounds

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163499566
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163952589
(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163860051
(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 163470305
2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661178
bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid
CID 163999987
2-[(3-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661180
2-[(3-methyl-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 163931956
2-[(4-phenoxybenzoyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661518
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146366011

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)?
The IUPAC name of 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid) (CID 163605931) is 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid).
What is the SMILES notation for 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)?
The canonical SMILES for 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid) is CCc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.Cc1cc(O)cc(C(=O)n2c(C(=O)CC(NC(=O)c3c(Cl)cc(C(=O)CCc4cccc(O)c4)cc3Cl)C(=O)O)cc3ccccc32)c1.
What is the InChIKey of 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)?
The InChIKey is HBUATUXEYKQLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Cl2N2O8.C29H36N4O4.2C28H34N4O4/c1-19-11-23(14-25(42)12-19)35(46)40-29-8-3-2-6-21(29)17-30(40)32(44)18-28(36(47)48)39-34(45)33-26(37)15-22(16-27(33)38)31(43)10-9-20-5-4-7-24(41)13-20;1-2-21-22-11-5-7-13-24(22)32-27(21)28(35)33-25(29(36)37)17-18-30-26(34)14-8-4-10-20-16-15-19-9-3-6-12-23(19)31-20;2*1-18-21-10-4-6-12-23(21)31-26(18)27(34)32-24(28(35)36)16-17-29-25(33)13-7-3-9-20-15-14-19-8-2-5-11-22(19)30-20/h2-8,11-17,28,41-42H,9-10,18H2,1H3,(H,39,45)(H,47,48);5,7,11,13,15-16,25,32H,2-4,6,8-10,12,14,17-18H2,1H3,(H,30,34)(H,33,35)(H,36,37);2*4,6,10,12,14-15,24,31H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36).
What are the key properties of 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid)?
2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid) has a molecular weight of 2173.37 g/mol, XLogP of 18.44, 45 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]benzoyl]amino]-4-[1-(3-hydroxy-5-methylbenzoyl)indol-2-yl]-4-oxobutanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid) is sourced from PubChem (CID 163605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).