(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42ClN3O6S — CID 125079279

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125079279) has the molecular formula C38H42ClN3O6S and a molecular weight of 704.29 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125079279
• Molecular Formula: C38H42ClN3O6S
• Molecular Weight: 704.29 g/mol
• Exact Mass: 703.25
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C38H42ClN3O6S/c1-47-32-18-12-15-29(23-32)26-41(35(24-28-13-6-3-7-14-28)38(44)40-30-16-8-4-9-17-30)37(43)27-42(31-21-22-36(48-2)34(39)25-31)49(45,46)33-19-10-5-11-20-33/h3,5-7,10-15,18-23,25,30,35H,4,8-9,16-17,24,26-27H2,1-2H3,(H,40,44)/t35-/m1/s1
• InChIKey: LXVGIVDQAPGKQB-PGUFJCEWSA-N
• XLogP: 6.64
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.29
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125079279) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is LXVGIVDQAPGKQB-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H42ClN3O6S/c1-47-32-18-12-15-29(23-32)26-41(35(24-28-13-6-3-7-14-28)38(44)40-30-16-8-4-9-17-30)37(43)27-42(31-21-22-36(48-2)34(39)25-31)49(45,46)33-19-10-5-11-20-33/h3,5-7,10-15,18-23,25,30,35H,4,8-9,16-17,24,26-27H2,1-2H3,(H,40,44)/t35-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 704.29 g/mol, XLogP of 6.64, 14 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)-3-chloro-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125079279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).