(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O4S — CID 125082741

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125082741) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 125082741
• Molecular Formula: C31H37Cl2N3O4S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H37Cl2N3O4S/c1-7-23(5)34-31(38)24(6)35(18-25-10-11-26(32)17-29(25)33)30(37)19-36(27-15-21(3)14-22(4)16-27)41(39,40)28-12-8-20(2)9-13-28/h8-17,23-24H,7,18-19H2,1-6H3,(H,34,38)/t23-,24+/m1/s1
• InChIKey: HSXQJZYGJKKUNT-RPWUZVMVSA-N
• XLogP: 6.45
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125082741) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is HSXQJZYGJKKUNT-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-7-23(5)34-31(38)24(6)35(18-25-10-11-26(32)17-29(25)33)30(37)19-36(27-15-21(3)14-22(4)16-27)41(39,40)28-12-8-20(2)9-13-28/h8-17,23-24H,7,18-19H2,1-6H3,(H,34,38)/t23-,24+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 618.63 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125082741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).