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

C40H39Cl2N3O5S — CID 125074197

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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125074197) has the molecular formula C40H39Cl2N3O5S and a molecular weight of 744.74 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125074197
• Molecular Formula: C40H39Cl2N3O5S
• Molecular Weight: 744.74 g/mol
• Exact Mass: 743.20
• IUPAC Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Oc3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H39Cl2N3O5S/c1-28(2)43-40(47)38(24-30-10-6-4-7-11-30)44(26-31-16-17-32(41)25-37(31)42)39(46)27-45(51(48,49)36-22-14-29(3)15-23-36)33-18-20-35(21-19-33)50-34-12-8-5-9-13-34/h4-23,25,28,38H,24,26-27H2,1-3H3,(H,43,47)/t38-/m1/s1
• InChIKey: UNHDFKMJRYVALS-KXQOOQHDSA-N
• XLogP: 8.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.74
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125074197) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Oc3ccccc3)cc2)cc1.

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

The InChIKey is UNHDFKMJRYVALS-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H39Cl2N3O5S/c1-28(2)43-40(47)38(24-30-10-6-4-7-11-30)44(26-31-16-17-32(41)25-37(31)42)39(46)27-45(51(48,49)36-22-14-29(3)15-23-36)33-18-20-35(21-19-33)50-34-12-8-5-9-13-34/h4-23,25,28,38H,24,26-27H2,1-3H3,(H,43,47)/t38-/m1/s1.

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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 744.74 g/mol, XLogP of 8.45, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125074197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).