(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid

C33H31NO5S — CID 123826533

IUPAC(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(CN(C(=O)CC(CSCc2ccccc2)C(=O)O)C(=O)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C33H31NO5S/c1-39-30-17-15-24(16-18-30)21-34(32(36)28-14-8-13-27(19-28)26-11-6-3-7-12-26)31(35)20-29(33(37)38)23-40-22-25-9-4-2-5-10-25/h2-19,29H,20-23H2,1H3,(H,37,38)
InChIKeyUFIZJRGTPVTOPA-UHFFFAOYSA-N
MW553.68 g/mol
LogP6.56
Rot. Bonds12

About (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid

(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 123826533) has the molecular formula C33H31NO5S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID123826533
Molecular FormulaC33H31NO5S
Molecular Weight553.68 g/mol
Exact Mass553.19
IUPAC Name(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(CN(C(=O)CC(CSCc2ccccc2)C(=O)O)C(=O)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C33H31NO5S/c1-39-30-17-15-24(16-18-30)21-34(32(36)28-14-8-13-27(19-28)26-11-6-3-7-12-26)31(35)20-29(33(37)38)23-40-22-25-9-4-2-5-10-25/h2-19,29H,20-23H2,1H3,(H,37,38)
InChIKeyUFIZJRGTPVTOPA-UHFFFAOYSA-N
XLogP6.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid 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

(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123200632
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
3-(4-carbamoylphenyl)-N-hydroxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 87467946
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-3-[3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 11803959
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 59836606
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid (CID 123826533) is (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid is COc1ccc(CN(C(=O)CC(CSCc2ccccc2)C(=O)O)C(=O)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is UFIZJRGTPVTOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5S/c1-39-30-17-15-24(16-18-30)21-34(32(36)28-14-8-13-27(19-28)26-11-6-3-7-12-26)31(35)20-29(33(37)38)23-40-22-25-9-4-2-5-10-25/h2-19,29H,20-23H2,1H3,(H,37,38).
What are the key properties of (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 553.68 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123826533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).