(3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

C29H30N2O6 — CID 44581322

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

About (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

(3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581322) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581322
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H30N2O6/c1-36-22-13-15-26(37-2)23(18-22)25(32)14-16-27(33)31-24(17-20-9-5-3-6-10-20)28(34)29(35)30-19-21-11-7-4-8-12-21/h3-13,15,18,24H,14,16-17,19H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1
InChIKeySZGIXOFQISQHJZ-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-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide with MolForge

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Related Compounds

[3-(3-carbamoylphenyl)-4-methoxyphenyl] N-cyclohexylcarbamate
CID 71506769
N-(1-Benzylpiperidin-4-yl)-2,3-dimethoxybenzamide
CID 13314232
3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-N,1-bis(2-phenylethyl)pyridine-3-carboxamide
CID 2401598
N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 16288497
2-methoxy-N-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 25161633
N-(4-Benzoylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 10252803
3-methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CID 10385185
2-Methoxy-N-(1-phenyl-4-phenylacetylamino-cyclohexylmethyl)-benzamide
CID 18009426
{4-[(2-Methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl}-carbamic acid methyl ester
CID 18009449
N-(4-Acetylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 18009467
N-(4-Butyrylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 18009478

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581322) is (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is SZGIXOFQISQHJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-36-22-13-15-26(37-2)23(18-22)25(32)14-16-27(33)31-24(17-20-9-5-3-6-10-20)28(34)29(35)30-19-21-11-7-4-8-12-21/h3-13,15,18,24H,14,16-17,19H2,1-2H3,(H,30,35)(H,31,33)/t24-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-N-benzyl-3-[[4-(2,5-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-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).