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

C31H36N2O7 — CID 142702799

IUPAC(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C31H36N2O7/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/h4-13,15,20,26,30,36H,14,16-19H2,1-3H3,(H,32,37)(H,33,35)/t26-,30+/m0/s1
InChIKeyOFIPRABJYCASBR-FREGXXQWSA-N
MW548.64 g/mol
LogP3.12
Rot. Bonds15

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

(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide (PubChem CID 142702799) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide
PubChem CID142702799
Molecular FormulaC31H36N2O7
Molecular Weight548.64 g/mol
Exact Mass548.25
IUPAC Name(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C31H36N2O7/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/h4-13,15,20,26,30,36H,14,16-19H2,1-3H3,(H,32,37)(H,33,35)/t26-,30+/m0/s1
InChIKeyOFIPRABJYCASBR-FREGXXQWSA-N
XLogP3.12
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-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

2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798
N-[2-(4-methoxyphenyl)ethyl]-4-(2-methylphenyl)-4-oxobutanamide
CID 110411613
(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
CID 137482990
methyl 2-[[(3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]acetate
CID 101052198
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133236497
trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
CID 102461556
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
N-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 2608525
N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18104964
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
CID 20713096
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide?
The IUPAC name of (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide (CID 142702799) is (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide.
What is the SMILES notation for (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide?
The canonical SMILES for (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide is COc1ccc(CCNC(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide?
The InChIKey is OFIPRABJYCASBR-FREGXXQWSA-N. The full InChI is InChI=1S/C31H36N2O7/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/h4-13,15,20,26,30,36H,14,16-19H2,1-3H3,(H,32,37)(H,33,35)/t26-,30+/m0/s1.
What are the key properties of (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide?
(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide has a molecular weight of 548.64 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide is sourced from PubChem (CID 142702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).