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

C40H40ClN3O5S — CID 125070432

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

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125070432) has the molecular formula C40H40ClN3O5S and a molecular weight of 710.30 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125070432
• Molecular Formula: C40H40ClN3O5S
• Molecular Weight: 710.30 g/mol
• Exact Mass: 709.24
• IUPAC Name: (2R)-2-[(2-chlorophenyl)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(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Oc3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H40ClN3O5S/c1-29(2)42-40(46)38(26-31-12-6-4-7-13-31)43(27-32-14-10-11-17-37(32)41)39(45)28-44(50(47,48)36-24-18-30(3)19-25-36)33-20-22-35(23-21-33)49-34-15-8-5-9-16-34/h4-25,29,38H,26-28H2,1-3H3,(H,42,46)/t38-/m1/s1
• InChIKey: ORHRNCOUIBHCDB-KXQOOQHDSA-N
• XLogP: 7.80
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.30
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125070432) is (2R)-2-[(2-chlorophenyl)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-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)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(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Oc3ccccc3)cc2)cc1.

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

The InChIKey is ORHRNCOUIBHCDB-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H40ClN3O5S/c1-29(2)42-40(46)38(26-31-12-6-4-7-13-31)43(27-32-14-10-11-17-37(32)41)39(45)28-44(50(47,48)36-24-18-30(3)19-25-36)33-20-22-35(23-21-33)49-34-15-8-5-9-16-34/h4-25,29,38H,26-28H2,1-3H3,(H,42,46)/t38-/m1/s1.

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

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 710.30 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125070432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).