(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C33H40Cl2N2O2 — CID 100694421

About (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100694421) has the molecular formula C33H40Cl2N2O2 and a molecular weight of 567.60 g/mol. Its IUPAC name is (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100694421
• Molecular Formula: C33H40Cl2N2O2
• Molecular Weight: 567.60 g/mol
• Exact Mass: 566.25
• IUPAC Name: (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H40Cl2N2O2/c1-5-6-20-36-32(39)30(22-25-10-8-7-9-11-25)37(23-26-14-18-28(34)29(35)21-26)31(38)19-15-24-12-16-27(17-13-24)33(2,3)4/h7-14,16-18,21,30H,5-6,15,19-20,22-23H2,1-4H3,(H,36,39)/t30-/m1/s1
• InChIKey: PCBJSHSTOCGFSY-SSEXGKCCSA-N
• XLogP: 7.78
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100694421) is (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(C(C)(C)C)cc1.

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

The InChIKey is PCBJSHSTOCGFSY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H40Cl2N2O2/c1-5-6-20-36-32(39)30(22-25-10-8-7-9-11-25)37(23-26-14-18-28(34)29(35)21-26)31(38)19-15-24-12-16-27(17-13-24)33(2,3)4/h7-14,16-18,21,30H,5-6,15,19-20,22-23H2,1-4H3,(H,36,39)/t30-/m1/s1.

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

(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 567.60 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100694421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).