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

C32H27Cl2NO4S — CID 123200632

IUPAC(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
SMILESO=C(O)C(CSCc1ccccc1)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C32H27Cl2NO4S/c33-28-15-14-23(16-29(28)34)19-35(31(37)26-13-7-12-25(17-26)24-10-5-2-6-11-24)30(36)18-27(32(38)39)21-40-20-22-8-3-1-4-9-22/h1-17,27H,18-21H2,(H,38,39)
InChIKeyRDCLYQNNHPCYCP-UHFFFAOYSA-N
MW592.54 g/mol
LogP7.85
Rot. Bonds11

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

(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 123200632) has the molecular formula C32H27Cl2NO4S and a molecular weight of 592.54 g/mol. Its IUPAC name is (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID123200632
Molecular FormulaC32H27Cl2NO4S
Molecular Weight592.54 g/mol
Exact Mass591.10
IUPAC Name(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
SMILESO=C(O)C(CSCc1ccccc1)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C32H27Cl2NO4S/c33-28-15-14-23(16-29(28)34)19-35(31(37)26-13-7-12-25(17-26)24-10-5-2-6-11-24)30(36)18-27(32(38)39)21-40-20-22-8-3-1-4-9-22/h1-17,27H,18-21H2,(H,38,39)
InChIKeyRDCLYQNNHPCYCP-UHFFFAOYSA-N
XLogP7.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzylsulfanylmethyl)-4-[(4-methoxyphenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid
CID 123826533
(2R)-3-benzylsulfanyl-2-[[[3-(3,4-dichlorophenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 59746292
(2R)-3-benzylsulfanyl-2-[[[3-(4-fluorophenyl)benzoyl]-(naphthalen-1-ylmethyl)carbamoyl]amino]propanoic acid
CID 24967196
N-[[(2R)-1-benzylsulfanyl-3-oxobutan-2-yl]carbamoyl]-N-cyclohexyl-3-phenylbenzamide
CID 59746311
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255877
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
(2R)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689071
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid (CID 123200632) is (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid is O=C(O)C(CSCc1ccccc1)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is RDCLYQNNHPCYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2NO4S/c33-28-15-14-23(16-29(28)34)19-35(31(37)26-13-7-12-25(17-26)24-10-5-2-6-11-24)30(36)18-27(32(38)39)21-40-20-22-8-3-1-4-9-22/h1-17,27H,18-21H2,(H,38,39).
What are the key properties of (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid?
(2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 592.54 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfanylmethyl)-4-[(3,4-dichlorophenyl)methyl-(3-phenylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123200632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).