(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide

C42H38N4O7 — CID 10169064

IUPAC(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
SMILESCc1ccc(C(NC(=O)CC[C@H](NC(=O)c2cc(=O)c3cccc(O)c3[nH]2)C(=O)NCc2ccc(O)c(O)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H38N4O7/c1-26-15-18-30(19-16-26)42(28-9-4-2-5-10-28,29-11-6-3-7-12-29)46-38(51)22-20-32(40(52)43-25-27-17-21-34(47)37(50)23-27)45-41(53)33-24-36(49)31-13-8-14-35(48)39(31)44-33/h2-19,21,23-24,32,47-48,50H,20,22,25H2,1H3,(H,43,52)(H,44,49)(H,45,53)(H,46,51)/t32-/m0/s1
InChIKeyPKSYOBODYYVCRM-YTTGMZPUSA-N
MW710.79 g/mol
LogP5.26
Rot. Bonds12

About (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide

(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide (PubChem CID 10169064) has the molecular formula C42H38N4O7 and a molecular weight of 710.79 g/mol. Its IUPAC name is (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
PubChem CID10169064
Molecular FormulaC42H38N4O7
Molecular Weight710.79 g/mol
Exact Mass710.27
IUPAC Name(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
SMILESCc1ccc(C(NC(=O)CC[C@H](NC(=O)c2cc(=O)c3cccc(O)c3[nH]2)C(=O)NCc2ccc(O)c(O)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H38N4O7/c1-26-15-18-30(19-16-26)42(28-9-4-2-5-10-28,29-11-6-3-7-12-29)46-38(51)22-20-32(40(52)43-25-27-17-21-34(47)37(50)23-27)45-41(53)33-24-36(49)31-13-8-14-35(48)39(31)44-33/h2-19,21,23-24,32,47-48,50H,20,22,25H2,1H3,(H,43,52)(H,44,49)(H,45,53)(H,46,51)/t32-/m0/s1
InChIKeyPKSYOBODYYVCRM-YTTGMZPUSA-N
XLogP5.26
TPSA180.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.79
LogP ≤ 55.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
CID 10211757
(4S)-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid
CID 504870
[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate
CID 504843
(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate
CID 7408429
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
CID 151134503
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2Z)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-ylidene]hydrazinyl]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 127239879
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide
CID 58583152
tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate
CID 140518064
(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
CID 11272289
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
2-methyl-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]pentanamide
CID 23876903
(3S)-3-amino-6-oxo-6-(tritylamino)hexanoic acid
CID 121225741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
The IUPAC name of (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide (CID 10169064) is (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide.
What is the SMILES notation for (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
The canonical SMILES for (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide is Cc1ccc(C(NC(=O)CC[C@H](NC(=O)c2cc(=O)c3cccc(O)c3[nH]2)C(=O)NCc2ccc(O)c(O)c2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
The InChIKey is PKSYOBODYYVCRM-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H38N4O7/c1-26-15-18-30(19-16-26)42(28-9-4-2-5-10-28,29-11-6-3-7-12-29)46-38(51)22-20-32(40(52)43-25-27-17-21-34(47)37(50)23-27)45-41(53)33-24-36(49)31-13-8-14-35(48)39(31)44-33/h2-19,21,23-24,32,47-48,50H,20,22,25H2,1H3,(H,43,52)(H,44,49)(H,45,53)(H,46,51)/t32-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide has a molecular weight of 710.79 g/mol, XLogP of 5.26, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide is sourced from PubChem (CID 10169064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).