(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37Cl2N3O5S — CID 125070492

About (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125070492) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125070492
• Molecular Formula: C35H37Cl2N3O5S
• Molecular Weight: 682.67 g/mol
• Exact Mass: 681.18
• IUPAC Name: (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H37Cl2N3O5S/c1-24(2)38-35(42)32(21-26-10-6-5-7-11-26)39(22-27-16-19-29(36)30(37)20-27)34(41)23-40(31-12-8-9-13-33(31)45-4)46(43,44)28-17-14-25(3)15-18-28/h5-20,24,32H,21-23H2,1-4H3,(H,38,42)/t32-/m1/s1
• InChIKey: PDQLKFIQNJLZKL-JGCGQSQUSA-N
• XLogP: 6.67
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125070492) is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is PDQLKFIQNJLZKL-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-24(2)38-35(42)32(21-26-10-6-5-7-11-26)39(22-27-16-19-29(36)30(37)20-27)34(41)23-40(31-12-8-9-13-33(31)45-4)46(43,44)28-17-14-25(3)15-18-28/h5-20,24,32H,21-23H2,1-4H3,(H,38,42)/t32-/m1/s1.

What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 682.67 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125070492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).