(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C34H40Cl2N2O2 — CID 100541262

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100541262) has the molecular formula C34H40Cl2N2O2 and a molecular weight of 579.61 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100541262
• Molecular Formula: C34H40Cl2N2O2
• Molecular Weight: 579.61 g/mol
• Exact Mass: 578.25
• IUPAC Name: (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CC(C)(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C34H40Cl2N2O2/c1-34(2,3)26-19-16-24(17-20-26)18-21-32(39)38(23-28-29(35)14-9-15-30(28)36)31(22-25-10-5-4-6-11-25)33(40)37-27-12-7-8-13-27/h4-6,9-11,14-17,19-20,27,31H,7-8,12-13,18,21-23H2,1-3H3,(H,37,40)/t31-/m0/s1
• InChIKey: KYKLGHUCHBJBNV-HKBQPEDESA-N
• XLogP: 7.92
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100541262) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CC(C)(C)c1ccc(CCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.

What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is KYKLGHUCHBJBNV-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40Cl2N2O2/c1-34(2,3)26-19-16-24(17-20-26)18-21-32(39)38(23-28-29(35)14-9-15-30(28)36)31(22-25-10-5-4-6-11-25)33(40)37-27-12-7-8-13-27/h4-6,9-11,14-17,19-20,27,31H,7-8,12-13,18,21-23H2,1-3H3,(H,37,40)/t31-/m0/s1.

What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 579.61 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100541262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).