(2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H41ClN2O2 — CID 100594100

About (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100594100) has the molecular formula C34H41ClN2O2 and a molecular weight of 545.17 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100594100
• Molecular Formula: C34H41ClN2O2
• Molecular Weight: 545.17 g/mol
• Exact Mass: 544.29
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H41ClN2O2/c1-25(2)28-20-17-26(18-21-28)19-22-33(38)37(24-29-13-9-10-16-31(29)35)32(23-27-11-5-3-6-12-27)34(39)36-30-14-7-4-8-15-30/h3,5-6,9-13,16-18,20-21,25,30,32H,4,7-8,14-15,19,22-24H2,1-2H3,(H,36,39)/t32-/m1/s1
• InChIKey: XJSFBANDCZDJHE-JGCGQSQUSA-N
• XLogP: 7.49
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.17
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100594100) is (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is XJSFBANDCZDJHE-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H41ClN2O2/c1-25(2)28-20-17-26(18-21-28)19-22-33(38)37(24-29-13-9-10-16-31(29)35)32(23-27-11-5-3-6-12-27)34(39)36-30-14-7-4-8-15-30/h3,5-6,9-13,16-18,20-21,25,30,32H,4,7-8,14-15,19,22-24H2,1-2H3,(H,36,39)/t32-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 545.17 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100594100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).