N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide

C26H30F3N3O4 — CID 56646653

About N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 56646653) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 56646653
• Molecular Formula: C26H30F3N3O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
• SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H30F3N3O4/c1-3-4-10-21(16-33)31-23(34)17(2)30-25(36)22(15-18-8-6-5-7-9-18)32-24(35)19-11-13-20(14-12-19)26(27,28)29/h5-9,11-14,16-17,21-22H,3-4,10,15H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21-,22?/m0/s1
• InChIKey: YZGMXWRXABKJKL-MNDAUZPPSA-N
• XLogP: 3.43
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (CID 56646653) is N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is CCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is YZGMXWRXABKJKL-MNDAUZPPSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-3-4-10-21(16-33)31-23(34)17(2)30-25(36)22(15-18-8-6-5-7-9-18)32-24(35)19-11-13-20(14-12-19)26(27,28)29/h5-9,11-14,16-17,21-22H,3-4,10,15H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t17-,21-,22?/m0/s1.

What are the key properties of N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?

N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 505.54 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 56646653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).