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

C30H31Cl3N2O2 — CID 100542572

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

(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100542572) has the molecular formula C30H31Cl3N2O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100542572
• Molecular Formula: C30H31Cl3N2O2
• Molecular Weight: 557.95 g/mol
• Exact Mass: 556.15
• IUPAC Name: (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C30H31Cl3N2O2/c31-25-14-7-4-11-22(25)17-18-29(36)35(20-24-26(32)15-8-16-27(24)33)28(19-21-9-2-1-3-10-21)30(37)34-23-12-5-6-13-23/h1-4,7-11,14-16,23,28H,5-6,12-13,17-20H2,(H,34,37)/t28-/m0/s1
• InChIKey: QLWWGIGJCKSHNA-NDEPHWFRSA-N
• XLogP: 7.28
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.95
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100542572) is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1Cl.

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

The InChIKey is QLWWGIGJCKSHNA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31Cl3N2O2/c31-25-14-7-4-11-22(25)17-18-29(36)35(20-24-26(32)15-8-16-27(24)33)28(19-21-9-2-1-3-10-21)30(37)34-23-12-5-6-13-23/h1-4,7-11,14-16,23,28H,5-6,12-13,17-20H2,(H,34,37)/t28-/m0/s1.

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

(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 557.95 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100542572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).