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

C33H42N2O2 — CID 133147360

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

N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133147360) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133147360
• Molecular Formula: C33H42N2O2
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.32
• IUPAC Name: N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C33H42N2O2/c1-24(2)29-18-15-26(16-19-29)17-20-31(36)35(23-28-14-10-11-25(3)21-28)30(32(37)34-33(4,5)6)22-27-12-8-7-9-13-27/h7-16,18-19,21,24,30H,17,20,22-23H2,1-6H3,(H,34,37)
• InChIKey: ZCWKMNRTMMHDHS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 133147360) is N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CCc2ccc(C(C)C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

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

The InChIKey is ZCWKMNRTMMHDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-24(2)29-18-15-26(16-19-29)17-20-31(36)35(23-28-14-10-11-25(3)21-28)30(32(37)34-33(4,5)6)22-27-12-8-7-9-13-27/h7-16,18-19,21,24,30H,17,20,22-23H2,1-6H3,(H,34,37).

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

N-tert-butyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 498.71 g/mol, XLogP of 6.61, 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-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).