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

C30H32N2O7 — CID 44581387

IUPAC(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C30H32N2O7/c1-37-22-11-9-21(10-12-22)19-31-30(36)29(35)25(17-20-7-5-4-6-8-20)32-28(34)16-14-26(33)24-18-23(38-2)13-15-27(24)39-3/h4-13,15,18,25H,14,16-17,19H2,1-3H3,(H,31,36)(H,32,34)/t25-/m0/s1
InChIKeyUOHKSNXTZHDXPW-VWLOTQADSA-N
MW532.59 g/mol
LogP3.29
Rot. Bonds14

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

(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide (PubChem CID 44581387) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide
PubChem CID44581387
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C30H32N2O7/c1-37-22-11-9-21(10-12-22)19-31-30(36)29(35)25(17-20-7-5-4-6-8-20)32-28(34)16-14-26(33)24-18-23(38-2)13-15-27(24)39-3/h4-13,15,18,25H,14,16-17,19H2,1-3H3,(H,31,36)(H,32,34)/t25-/m0/s1
InChIKeyUOHKSNXTZHDXPW-VWLOTQADSA-N
XLogP3.29
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide (CID 44581387) is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide is COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide?
The InChIKey is UOHKSNXTZHDXPW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-37-22-11-9-21(10-12-22)19-31-30(36)29(35)25(17-20-7-5-4-6-8-20)32-28(34)16-14-26(33)24-18-23(38-2)13-15-27(24)39-3/h4-13,15,18,25H,14,16-17,19H2,1-3H3,(H,31,36)(H,32,34)/t25-/m0/s1.
What are the key properties of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide?
(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide has a molecular weight of 532.59 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).