(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

C38H47F3N4O4 — CID 158824523

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 158824523) has the molecular formula C38H47F3N4O4 and a molecular weight of 680.81 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• PubChem CID: 158824523
• Molecular Formula: C38H47F3N4O4
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.35
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C38H47F3N4O4/c1-25(2)19-32(34(47)22-28(15-9-10-18-42)36(48)29-16-17-35(44-24-29)38(39,40)41)45-37(49)30(20-26-11-5-3-6-12-26)23-33(46)31(43)21-27-13-7-4-8-14-27/h3-8,11-14,16-17,24-25,28,30-32H,9-10,15,18-23,42-43H2,1-2H3,(H,45,49)/t28-,30-,31+,32+/m0/s1
• InChIKey: HXVLWGMUNYUBEU-JSSJSZTNSA-N
• XLogP: 5.91
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (CID 158824523) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The InChIKey is HXVLWGMUNYUBEU-JSSJSZTNSA-N. The full InChI is InChI=1S/C38H47F3N4O4/c1-25(2)19-32(34(47)22-28(15-9-10-18-42)36(48)29-16-17-35(44-24-29)38(39,40)41)45-37(49)30(20-26-11-5-3-6-12-26)23-33(46)31(43)21-27-13-7-4-8-14-27/h3-8,11-14,16-17,24-25,28,30-32H,9-10,15,18-23,42-43H2,1-2H3,(H,45,49)/t28-,30-,31+,32+/m0/s1.

What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 680.81 g/mol, XLogP of 5.91, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[6-(trifluoromethyl)pyridine-3-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 158824523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).