(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H40ClN3O6S — CID 125079663

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125079663) has the molecular formula C36H40ClN3O6S and a molecular weight of 678.25 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125079663
• Molecular Formula: C36H40ClN3O6S
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.23
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C36H40ClN3O6S/c1-26(2)23-38-36(42)33(21-27-12-7-5-8-13-27)39(24-28-14-11-15-29(37)20-28)35(41)25-40(47(43,44)31-16-9-6-10-17-31)32-22-30(45-3)18-19-34(32)46-4/h5-20,22,26,33H,21,23-25H2,1-4H3,(H,38,42)/t33-/m1/s1
• InChIKey: HHBXMQWFSNCUJB-MGBGTMOVSA-N
• XLogP: 5.96
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125079663) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is HHBXMQWFSNCUJB-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H40ClN3O6S/c1-26(2)23-38-36(42)33(21-27-12-7-5-8-13-27)39(24-28-14-11-15-29(37)20-28)35(41)25-40(47(43,44)31-16-9-6-10-17-31)32-22-30(45-3)18-19-34(32)46-4/h5-20,22,26,33H,21,23-25H2,1-4H3,(H,38,42)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 678.25 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125079663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).