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

C31H34N2O7 — CID 44581412

IUPAC(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C31H34N2O7/c1-38-23-11-9-21(10-12-23)17-18-32-31(37)30(36)26(19-22-7-5-4-6-8-22)33-29(35)16-14-27(34)25-20-24(39-2)13-15-28(25)40-3/h4-13,15,20,26H,14,16-19H2,1-3H3,(H,32,37)(H,33,35)/t26-/m0/s1
InChIKeySFHIUFZIHXCGMY-SANMLTNESA-N
MW546.62 g/mol
LogP3.33
Rot. Bonds15

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

(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide (PubChem CID 44581412) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide
PubChem CID44581412
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide
SMILESCOc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C31H34N2O7/c1-38-23-11-9-21(10-12-23)17-18-32-31(37)30(36)26(19-22-7-5-4-6-8-22)33-29(35)16-14-27(34)25-20-24(39-2)13-15-28(25)40-3/h4-13,15,20,26H,14,16-19H2,1-3H3,(H,32,37)(H,33,35)/t26-/m0/s1
InChIKeySFHIUFZIHXCGMY-SANMLTNESA-N
XLogP3.33
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-N,1-bis(2-phenylethyl)pyridine-3-carboxamide
CID 2401598
(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-(2,5-dimethoxyphenyl)-4-oxobutanamide
CID 44581360
N,1-dicyclohexyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carboxamide
CID 2377988
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891071
N-[3-[4-[3-[(2,5-dimethoxybenzoyl)amino]propylamino]butylamino]propyl]-2,5-dimethoxybenzamide
CID 73347888
N-[3-[12-[3-[(2,5-dimethoxybenzoyl)amino]propylamino]dodecylamino]propyl]-2,5-dimethoxybenzamide
CID 73350985
N-cyclohexyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 2620861
(S)-N-benzyl-3-(4-(2-methoxyphenyl)-4-oxobutanamido)-2-oxo-4-phenylbutanamide
CID 44581194
(S)-N-benzyl-3-(4-(2-(methoxymethoxy)phenyl)-4-oxobutanamido)-2-oxo-4-phenylbutanamide
CID 44581234
(S)-N-benzyl-3-(4-(2,4-dimethoxyphenyl)-4-oxobutanamido)-2-oxo-4-phenylbutanamide
CID 44581284

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide (CID 44581412) is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide is COc1ccc(CCNC(=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-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide?
The InChIKey is SFHIUFZIHXCGMY-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N2O7/c1-38-23-11-9-21(10-12-23)17-18-32-31(37)30(36)26(19-22-7-5-4-6-8-22)33-29(35)16-14-27(34)25-20-24(39-2)13-15-28(25)40-3/h4-13,15,20,26H,14,16-19H2,1-3H3,(H,32,37)(H,33,35)/t26-/m0/s1.
What are the key properties of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide?
(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide has a molecular weight of 546.62 g/mol, XLogP of 3.33, 15 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-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).