(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H41N3O6S — CID 100573138

About (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100573138) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100573138
• Molecular Formula: C33H41N3O6S
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.27
• IUPAC Name: (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C33H41N3O6S/c1-41-30-20-19-28(22-31(30)42-2)36(43(3,39)40)24-32(37)35(23-26-15-9-5-10-16-26)29(21-25-13-7-4-8-14-25)33(38)34-27-17-11-6-12-18-27/h4-5,7-10,13-16,19-20,22,27,29H,6,11-12,17-18,21,23-24H2,1-3H3,(H,34,38)/t29-/m0/s1
• InChIKey: SKKQVKZWZHQFGP-LJAQVGFWSA-N
• XLogP: 4.56
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100573138) is (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC.

What is the InChIKey of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is SKKQVKZWZHQFGP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-41-30-20-19-28(22-31(30)42-2)36(43(3,39)40)24-32(37)35(23-26-15-9-5-10-16-26)29(21-25-13-7-4-8-14-25)33(38)34-27-17-11-6-12-18-27/h4-5,7-10,13-16,19-20,22,27,29H,6,11-12,17-18,21,23-24H2,1-3H3,(H,34,38)/t29-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 607.77 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100573138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).