(3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

C29H30N2O6 — CID 44581284

IUPAC(3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C29H30N2O6/c1-36-22-13-14-23(26(18-22)37-2)25(32)15-16-27(33)31-24(17-20-9-5-3-6-10-20)28(34)29(35)30-19-21-11-7-4-8-12-21/h3-14,18,24H,15-17,19H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1
InChIKeyGUQWJWOVXNHAAT-DEOSSOPVSA-N
MW502.57 g/mol
LogP3.28
Rot. Bonds13

About (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

(3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581284) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581284
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C29H30N2O6/c1-36-22-13-14-23(26(18-22)37-2)25(32)15-16-27(33)31-24(17-20-9-5-3-6-10-20)28(34)29(35)30-19-21-11-7-4-8-12-21/h3-14,18,24H,15-17,19H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1
InChIKeyGUQWJWOVXNHAAT-DEOSSOPVSA-N
XLogP3.28
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide 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

ethyl (2E,4S)-4-[(2S)-2-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enamido]-3-phenylpropanamido]-5-phenylpent-2-enoate
CID 15959304
2,4-dimethoxy-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 737765
2,4-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2902442
2-hydroxy-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2904556
N-benzhydryl-3,5-dimethoxy-4-methylbenzamide
CID 4852309
N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 16288497
4-Cyclohexyl-1-(2,4-dimethoxybenzoyl)-1,4-diazaspiro[5.5]undecane-3,5-dione
CID 127049874
2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 789235
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-methoxyphenyl)-4-oxobutanamide
CID 44581195
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-(methoxymethoxy)phenyl)-4-oxobutanamide
CID 44581282
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(4-methoxy-2-(methoxymethoxy)phenyl)-4-oxobutanamide
CID 44581320
(S)-3-(4-(2,5-dimethoxyphenyl)-4-oxobutanamido)-N-(4-methoxyphenethyl)-2-oxo-4-phenylbutanamide
CID 44581412

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581284) is (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(OC)c1.
What is the InChIKey of (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is GUQWJWOVXNHAAT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-36-22-13-14-23(26(18-22)37-2)25(32)15-16-27(33)31-24(17-20-9-5-3-6-10-20)28(34)29(35)30-19-21-11-7-4-8-12-21/h3-14,18,24H,15-17,19H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 502.57 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[[4-(2,4-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).