N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C40H47N3O8S — CID 133263864

About N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133263864) has the molecular formula C40H47N3O8S and a molecular weight of 729.90 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133263864
• Molecular Formula: C40H47N3O8S
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.31
• IUPAC Name: N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C40H47N3O8S/c1-28-13-9-10-16-30(28)26-42(35(23-29-14-7-6-8-15-29)40(45)41-31-17-11-12-18-31)39(44)27-43(34-24-32(48-2)19-21-36(34)49-3)52(46,47)33-20-22-37(50-4)38(25-33)51-5/h6-10,13-16,19-22,24-25,31,35H,11-12,17-18,23,26-27H2,1-5H3,(H,41,45)
• InChIKey: IHCALABARYCQFG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133263864) is N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is IHCALABARYCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O8S/c1-28-13-9-10-16-30(28)26-42(35(23-29-14-7-6-8-15-29)40(45)41-31-17-11-12-18-31)39(44)27-43(34-24-32(48-2)19-21-36(34)49-3)52(46,47)33-20-22-37(50-4)38(25-33)51-5/h6-10,13-16,19-22,24-25,31,35H,11-12,17-18,23,26-27H2,1-5H3,(H,41,45).

What are the key properties of N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 729.90 g/mol, XLogP of 5.92, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).