(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H41N3O4S — CID 100586515

About (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100586515) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100586515
• Molecular Formula: C37H41N3O4S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.28
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C37H41N3O4S/c1-29-22-24-31(25-23-29)27-39(35(26-30-14-6-2-7-15-30)37(42)38-32-16-8-3-9-17-32)36(41)28-40(33-18-10-4-11-19-33)45(43,44)34-20-12-5-13-21-34/h2,4-7,10-15,18-25,32,35H,3,8-9,16-17,26-28H2,1H3,(H,38,42)/t35-/m0/s1
• InChIKey: CDFWXOMTTOMNHH-DHUJRADRSA-N
• XLogP: 6.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100586515) is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is CDFWXOMTTOMNHH-DHUJRADRSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-29-22-24-31(25-23-29)27-39(35(26-30-14-6-2-7-15-30)37(42)38-32-16-8-3-9-17-32)36(41)28-40(33-18-10-4-11-19-33)45(43,44)34-20-12-5-13-21-34/h2,4-7,10-15,18-25,32,35H,3,8-9,16-17,26-28H2,1H3,(H,38,42)/t35-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 623.82 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100586515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).