(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide

C39H43Cl2N3O7S — CID 125098280

About (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125098280) has the molecular formula C39H43Cl2N3O7S and a molecular weight of 768.76 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125098280
• Molecular Formula: C39H43Cl2N3O7S
• Molecular Weight: 768.76 g/mol
• Exact Mass: 767.22
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C39H43Cl2N3O7S/c1-4-51-30-19-17-29(18-20-30)44(52(47,48)31-21-22-36(49-2)37(24-31)50-3)26-38(45)43(25-32-33(40)15-10-16-34(32)41)35(23-27-11-6-5-7-12-27)39(46)42-28-13-8-9-14-28/h5-7,10-12,15-22,24,28,35H,4,8-9,13-14,23,25-26H2,1-3H3,(H,42,46)/t35-/m1/s1
• InChIKey: QHHTWASXBHQSFZ-PGUFJCEWSA-N
• XLogP: 7.30
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.76
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 125098280) is (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is QHHTWASXBHQSFZ-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H43Cl2N3O7S/c1-4-51-30-19-17-29(18-20-30)44(52(47,48)31-21-22-36(49-2)37(24-31)50-3)26-38(45)43(25-32-33(40)15-10-16-34(32)41)35(23-27-11-6-5-7-12-27)39(46)42-28-13-8-9-14-28/h5-7,10-12,15-22,24,28,35H,4,8-9,13-14,23,25-26H2,1-3H3,(H,42,46)/t35-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 768.76 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125098280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).