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

C32H39Cl2N3O5S — CID 125099345

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

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125099345) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 125099345
• Molecular Formula: C32H39Cl2N3O5S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 647.20
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H39Cl2N3O5S/c1-6-23(5)35-32(39)28(7-2)36(20-24-15-18-26(33)27(34)19-24)31(38)21-37(29-11-9-10-12-30(29)42-8-3)43(40,41)25-16-13-22(4)14-17-25/h9-19,23,28H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,28+/m1/s1
• InChIKey: TVAFBNNXLXCSNT-LXFBAYGMSA-N
• XLogP: 6.62
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125099345) is (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is TVAFBNNXLXCSNT-LXFBAYGMSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-6-23(5)35-32(39)28(7-2)36(20-24-15-18-26(33)27(34)19-24)31(38)21-37(29-11-9-10-12-30(29)42-8-3)43(40,41)25-16-13-22(4)14-17-25/h9-19,23,28H,6-8,20-21H2,1-5H3,(H,35,39)/t23-,28+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 648.65 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125099345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).