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

C37H41N3O6S — CID 125099470

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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125099470) has the molecular formula C37H41N3O6S and a molecular weight of 655.82 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125099470
• Molecular Formula: C37H41N3O6S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.27
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C37H41N3O6S/c1-45-32-19-11-15-29(23-32)26-39(35(24-28-13-5-3-6-14-28)37(42)38-30-16-9-10-17-30)36(41)27-40(31-18-12-20-33(25-31)46-2)47(43,44)34-21-7-4-8-22-34/h3-8,11-15,18-23,25,30,35H,9-10,16-17,24,26-27H2,1-2H3,(H,38,42)/t35-/m1/s1
• InChIKey: RXQFFOSLNWKFHH-PGUFJCEWSA-N
• XLogP: 5.60
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	5.60
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-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125099470) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.

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

The InChIKey is RXQFFOSLNWKFHH-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H41N3O6S/c1-45-32-19-11-15-29(23-32)26-39(35(24-28-13-5-3-6-14-28)37(42)38-30-16-9-10-17-30)36(41)27-40(31-18-12-20-33(25-31)46-2)47(43,44)34-21-7-4-8-22-34/h3-8,11-15,18-23,25,30,35H,9-10,16-17,24,26-27H2,1-2H3,(H,38,42)/t35-/m1/s1.

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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 655.82 g/mol, XLogP of 5.60, 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-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125099470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).