(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C39H43FN4O4 — CID 118234296

About (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 118234296) has the molecular formula C39H43FN4O4 and a molecular weight of 650.80 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
• PubChem CID: 118234296
• Molecular Formula: C39H43FN4O4
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.33
• IUPAC Name: (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
• SMILES: CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C39H43FN4O4/c1-39(2,3)44-36(46)25-34(42-35(45)22-19-27-11-6-4-7-12-27)38(48)43-33(24-28-17-20-32(40)21-18-28)37(47)41-26-29-13-10-16-31(23-29)30-14-8-5-9-15-30/h4-18,20-21,23,33-34H,19,22,24-26H2,1-3H3,(H,41,47)(H,42,45)(H,43,48)(H,44,46)/t33-,34-/m0/s1
• InChIKey: XIBSSPNERPDTJB-HEVIKAOCSA-N
• XLogP: 5.26
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 118234296) is (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

What is the SMILES notation for (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc(-c2ccccc2)c1.

What is the InChIKey of (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

The InChIKey is XIBSSPNERPDTJB-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H43FN4O4/c1-39(2,3)44-36(46)25-34(42-35(45)22-19-27-11-6-4-7-12-27)38(48)43-33(24-28-17-20-32(40)21-18-28)37(47)41-26-29-13-10-16-31(23-29)30-14-8-5-9-15-30/h4-18,20-21,23,33-34H,19,22,24-26H2,1-3H3,(H,41,47)(H,42,45)(H,43,48)(H,44,46)/t33-,34-/m0/s1.

What are the key properties of (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?

(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 650.80 g/mol, XLogP of 5.26, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 118234296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).