(4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid

C30H40N4O6 — CID 45268593

About (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid

(4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 45268593) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
• PubChem CID: 45268593
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
• SMILES: CCCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H40N4O6/c1-2-3-4-5-6-10-22-40-30(39)34-20-18-33(19-21-34)29(38)26(16-17-27(35)36)32-28(37)25-15-11-14-24(31-25)23-12-8-7-9-13-23/h7-9,11-15,26H,2-6,10,16-22H2,1H3,(H,32,37)(H,35,36)/t26-/m0/s1
• InChIKey: OYFOHOVAGOABME-SANMLTNESA-N
• XLogP: 4.35
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?

The IUPAC name of (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid (CID 45268593) is (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid.

What is the SMILES notation for (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?

The canonical SMILES for (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid is CCCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?

The InChIKey is OYFOHOVAGOABME-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N4O6/c1-2-3-4-5-6-10-22-40-30(39)34-20-18-33(19-21-34)29(38)26(16-17-27(35)36)32-28(37)25-15-11-14-24(31-25)23-12-8-7-9-13-23/h7-9,11-15,26H,2-6,10,16-22H2,1H3,(H,32,37)(H,35,36)/t26-/m0/s1.

What are the key properties of (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?

(4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 552.67 g/mol, XLogP of 4.35, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-octoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 45268593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).