(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide

C39H37N3O7 — CID 10211757

IUPAC(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
SMILESCc1ccc(C(NC(=O)CC[C@H](NC(=O)c2ccc(O)c(O)c2)C(=O)NCc2ccc(O)c(O)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H37N3O7/c1-25-12-16-30(17-13-25)39(28-8-4-2-5-9-28,29-10-6-3-7-11-29)42-36(47)21-18-31(41-37(48)27-15-20-33(44)35(46)23-27)38(49)40-24-26-14-19-32(43)34(45)22-26/h2-17,19-20,22-23,31,43-46H,18,21,24H2,1H3,(H,40,49)(H,41,48)(H,42,47)/t31-/m0/s1
InChIKeyHHWSKWHUFNXULV-HKBQPEDESA-N
MW659.74 g/mol
LogP5.12
Rot. Bonds12

About (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide

(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide (PubChem CID 10211757) has the molecular formula C39H37N3O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
PubChem CID10211757
Molecular FormulaC39H37N3O7
Molecular Weight659.74 g/mol
Exact Mass659.26
IUPAC Name(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
SMILESCc1ccc(C(NC(=O)CC[C@H](NC(=O)c2ccc(O)c(O)c2)C(=O)NCc2ccc(O)c(O)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H37N3O7/c1-25-12-16-30(17-13-25)39(28-8-4-2-5-9-28,29-10-6-3-7-11-29)42-36(47)21-18-31(41-37(48)27-15-20-33(44)35(46)23-27)38(49)40-24-26-14-19-32(43)34(45)22-26/h2-17,19-20,22-23,31,43-46H,18,21,24H2,1H3,(H,40,49)(H,41,48)(H,42,47)/t31-/m0/s1
InChIKeyHHWSKWHUFNXULV-HKBQPEDESA-N
XLogP5.12
TPSA168.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 55.12
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'}

Analyze (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
CID 10169064
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
(2S)-2-azaniumyl-5-[[(4-methylphenyl)-diphenylmethyl]amino]-5-oxopentanoate
CID 7408429
4-chloro-N-[4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]benzamide
CID 51064823
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
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide
CID 504774
(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 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
The IUPAC name of (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide (CID 10211757) is (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide.
What is the SMILES notation for (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
The canonical SMILES for (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide is Cc1ccc(C(NC(=O)CC[C@H](NC(=O)c2ccc(O)c(O)c2)C(=O)NCc2ccc(O)c(O)c2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
The InChIKey is HHWSKWHUFNXULV-HKBQPEDESA-N. The full InChI is InChI=1S/C39H37N3O7/c1-25-12-16-30(17-13-25)39(28-8-4-2-5-9-28,29-10-6-3-7-11-29)42-36(47)21-18-31(41-37(48)27-15-20-33(44)35(46)23-27)38(49)40-24-26-14-19-32(43)34(45)22-26/h2-17,19-20,22-23,31,43-46H,18,21,24H2,1H3,(H,40,49)(H,41,48)(H,42,47)/t31-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide?
(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide has a molecular weight of 659.74 g/mol, XLogP of 5.12, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[(3,4-dihydroxyphenyl)methyl]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide is sourced from PubChem (CID 10211757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).