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

C32H39Cl2N3O5S2 — CID 100729676

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

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 100729676) has the molecular formula C32H39Cl2N3O5S2 and a molecular weight of 680.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 100729676
• Molecular Formula: C32H39Cl2N3O5S2
• Molecular Weight: 680.72 g/mol
• Exact Mass: 679.17
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
• InChI: InChI=1S/C32H39Cl2N3O5S2/c1-6-22(4)35-32(39)30(7-2)36(20-23-9-18-28(33)29(34)19-23)31(38)21-37(24-10-12-25(13-11-24)42-8-3)44(40,41)27-16-14-26(43-5)15-17-27/h9-19,22,30H,6-8,20-21H2,1-5H3,(H,35,39)/t22-,30-/m0/s1
• InChIKey: MXJGXQPQEQHLAO-CHJDUVSTSA-N
• XLogP: 7.03
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 100729676) is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1.

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

The InChIKey is MXJGXQPQEQHLAO-CHJDUVSTSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S2/c1-6-22(4)35-32(39)30(7-2)36(20-23-9-18-28(33)29(34)19-23)31(38)21-37(24-10-12-25(13-11-24)42-8-3)44(40,41)27-16-14-26(43-5)15-17-27/h9-19,22,30H,6-8,20-21H2,1-5H3,(H,35,39)/t22-,30-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 680.72 g/mol, XLogP of 7.03, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100729676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).