(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

C32H39Cl2N3O7S — CID 100579358

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (PubChem CID 100579358) has the molecular formula C32H39Cl2N3O7S and a molecular weight of 680.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
• PubChem CID: 100579358
• Molecular Formula: C32H39Cl2N3O7S
• Molecular Weight: 680.65 g/mol
• Exact Mass: 679.19
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C32H39Cl2N3O7S/c1-7-21(3)35-32(39)22(4)36(19-23-9-10-24(33)17-28(23)34)31(38)20-37(25-11-13-26(14-12-25)44-8-2)45(40,41)27-15-16-29(42-5)30(18-27)43-6/h9-18,21-22H,7-8,19-20H2,1-6H3,(H,35,39)/t21-,22-/m0/s1
• InChIKey: YEMKSPKTOSHDPQ-VXKWHMMOSA-N
• XLogP: 5.94
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (CID 100579358) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?

The InChIKey is YEMKSPKTOSHDPQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H39Cl2N3O7S/c1-7-21(3)35-32(39)22(4)36(19-23-9-10-24(33)17-28(23)34)31(38)20-37(25-11-13-26(14-12-25)44-8-2)45(40,41)27-15-16-29(42-5)30(18-27)43-6/h9-18,21-22H,7-8,19-20H2,1-6H3,(H,35,39)/t21-,22-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide has a molecular weight of 680.65 g/mol, XLogP of 5.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100579358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).