(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C38H43N3O7S — CID 125088648

About (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125088648) has the molecular formula C38H43N3O7S and a molecular weight of 685.84 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125088648
• Molecular Formula: C38H43N3O7S
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.28
• IUPAC Name: (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2OC)cc1
• InChI: InChI=1S/C38H43N3O7S/c1-46-31-20-22-33(23-21-31)49(44,45)41(34-18-9-10-19-36(34)48-3)27-37(42)40(26-29-14-11-17-32(24-29)47-2)35(25-28-12-5-4-6-13-28)38(43)39-30-15-7-8-16-30/h4-6,9-14,17-24,30,35H,7-8,15-16,25-27H2,1-3H3,(H,39,43)/t35-/m1/s1
• InChIKey: GBVLFLHIQLGCKL-PGUFJCEWSA-N
• XLogP: 5.61
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 125088648) is (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2OC)cc1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is GBVLFLHIQLGCKL-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H43N3O7S/c1-46-31-20-22-33(23-21-31)49(44,45)41(34-18-9-10-19-36(34)48-3)27-37(42)40(26-29-14-11-17-32(24-29)47-2)35(25-28-12-5-4-6-13-28)38(43)39-30-15-7-8-16-30/h4-6,9-14,17-24,30,35H,7-8,15-16,25-27H2,1-3H3,(H,39,43)/t35-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 685.84 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125088648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).