(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H41Cl2N3O5S — CID 100597309

About (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100597309) has the molecular formula C38H41Cl2N3O5S and a molecular weight of 722.74 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100597309
• Molecular Formula: C38H41Cl2N3O5S
• Molecular Weight: 722.74 g/mol
• Exact Mass: 721.21
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C38H41Cl2N3O5S/c1-2-48-34-20-18-33(19-21-34)43(49(46,47)35-22-16-30(39)17-23-35)27-37(44)42(26-29-12-9-13-31(40)24-29)36(25-28-10-5-3-6-11-28)38(45)41-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,2,4,7-8,14-15,25-27H2,1H3,(H,41,45)/t36-/m0/s1
• InChIKey: VCZRZOGDHKOEHL-BHVANESWSA-N
• XLogP: 7.68
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100597309) is (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is VCZRZOGDHKOEHL-BHVANESWSA-N. The full InChI is InChI=1S/C38H41Cl2N3O5S/c1-2-48-34-20-18-33(19-21-34)43(49(46,47)35-22-16-30(39)17-23-35)27-37(44)42(26-29-12-9-13-31(40)24-29)36(25-28-10-5-3-6-11-28)38(45)41-32-14-7-4-8-15-32/h3,5-6,9-13,16-24,32,36H,2,4,7-8,14-15,25-27H2,1H3,(H,41,45)/t36-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 722.74 g/mol, XLogP of 7.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100597309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).