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

C32H39ClN2O2 — CID 133148019

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133148019) has the molecular formula C32H39ClN2O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133148019
• Molecular Formula: C32H39ClN2O2
• Molecular Weight: 519.13 g/mol
• Exact Mass: 518.27
• IUPAC Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
• SMILES: CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C32H39ClN2O2/c1-23(2)26-18-15-24(16-19-26)17-20-30(36)35(22-27-13-9-10-14-28(27)33)29(31(37)34-32(3,4)5)21-25-11-7-6-8-12-25/h6-16,18-19,23,29H,17,20-22H2,1-5H3,(H,34,37)
• InChIKey: XJAOSRYCUKEGHY-UHFFFAOYSA-N
• XLogP: 6.95
• 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	519.13
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 133148019) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is CC(C)c1ccc(CCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

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

The InChIKey is XJAOSRYCUKEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O2/c1-23(2)26-18-15-24(16-19-26)17-20-30(36)35(22-27-13-9-10-14-28(27)33)29(31(37)34-32(3,4)5)21-25-11-7-6-8-12-25/h6-16,18-19,23,29H,17,20-22H2,1-5H3,(H,34,37).

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 519.13 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).