N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

C36H38N4O4 — CID 123444182

About N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 123444182) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 123444182
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H38N4O4/c1-26(38-36(44)32(25-28-16-8-3-9-17-28)40-34(42)30-20-12-5-13-21-30)22-23-37-35(43)31(24-27-14-6-2-7-15-27)39-33(41)29-18-10-4-11-19-29/h2-21,26,31-32H,22-25H2,1H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)
• InChIKey: RSKAPHUHTZSSCB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 123444182) is N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is RSKAPHUHTZSSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-26(38-36(44)32(25-28-16-8-3-9-17-28)40-34(42)30-20-12-5-13-21-30)22-23-37-35(43)31(24-27-14-6-2-7-15-27)39-33(41)29-18-10-4-11-19-29/h2-21,26,31-32H,22-25H2,1H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42).

What are the key properties of N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 590.72 g/mol, XLogP of 4.08, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 123444182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).