(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C37H41Cl2N3O5S — CID 125093776

About (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125093776) has the molecular formula C37H41Cl2N3O5S and a molecular weight of 710.72 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125093776
• Molecular Formula: C37H41Cl2N3O5S
• Molecular Weight: 710.72 g/mol
• Exact Mass: 709.21
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C37H41Cl2N3O5S/c1-5-27(4)40-37(44)35(23-28-11-8-7-9-12-28)41(24-32-33(38)13-10-14-34(32)39)36(43)25-42(29-17-19-30(20-18-29)47-6-2)48(45,46)31-21-15-26(3)16-22-31/h7-22,27,35H,5-6,23-25H2,1-4H3,(H,40,44)/t27-,35+/m0/s1
• InChIKey: BHFOBTAAHIEWSM-JCVFDAPQSA-N
• XLogP: 7.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.72
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125093776) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is BHFOBTAAHIEWSM-JCVFDAPQSA-N. The full InChI is InChI=1S/C37H41Cl2N3O5S/c1-5-27(4)40-37(44)35(23-28-11-8-7-9-12-28)41(24-32-33(38)13-10-14-34(32)39)36(43)25-42(29-17-19-30(20-18-29)47-6-2)48(45,46)31-21-15-26(3)16-22-31/h7-22,27,35H,5-6,23-25H2,1-4H3,(H,40,44)/t27-,35+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 710.72 g/mol, XLogP of 7.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125093776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).