(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C38H45N3O4S — CID 125086320

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125086320) has the molecular formula C38H45N3O4S and a molecular weight of 639.86 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125086320
• Molecular Formula: C38H45N3O4S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.31
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C38H45N3O4S/c1-28(2)25-39-38(43)36(24-31-12-8-6-9-13-31)40(26-32-18-16-30(5)17-19-32)37(42)27-41(34-22-20-33(21-23-34)29(3)4)46(44,45)35-14-10-7-11-15-35/h6-23,28-29,36H,24-27H2,1-5H3,(H,39,43)/t36-/m1/s1
• InChIKey: QFBQEDUQMOVNDG-PSXMRANNSA-N
• XLogP: 6.73
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125086320) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is QFBQEDUQMOVNDG-PSXMRANNSA-N. The full InChI is InChI=1S/C38H45N3O4S/c1-28(2)25-39-38(43)36(24-31-12-8-6-9-13-31)40(26-32-18-16-30(5)17-19-32)37(42)27-41(34-22-20-33(21-23-34)29(3)4)46(44,45)35-14-10-7-11-15-35/h6-23,28-29,36H,24-27H2,1-5H3,(H,39,43)/t36-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 639.86 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125086320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).