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

C32H44N6O6 — CID 46232902

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

(4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 46232902) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 46232902
• Molecular Formula: C32H44N6O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.33
• IUPAC Name: (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H44N6O6/c1-3-4-8-21-44-32(43)38-19-17-37(18-20-38)31(42)26(11-12-29(39)40)34-30(41)28-23-25(36-15-13-35(2)14-16-36)22-27(33-28)24-9-6-5-7-10-24/h5-7,9-10,22-23,26H,3-4,8,11-21H2,1-2H3,(H,34,41)(H,39,40)/t26-/m0/s1
• InChIKey: OTMHMOLFLJRVHH-SANMLTNESA-N
• XLogP: 2.93
• TPSA: 135.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 46232902) is (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

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

The canonical SMILES for (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(C)CC3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is OTMHMOLFLJRVHH-SANMLTNESA-N. The full InChI is InChI=1S/C32H44N6O6/c1-3-4-8-21-44-32(43)38-19-17-37(18-20-38)31(42)26(11-12-29(39)40)34-30(41)28-23-25(36-15-13-35(2)14-16-36)22-27(33-28)24-9-6-5-7-10-24/h5-7,9-10,22-23,26H,3-4,8,11-21H2,1-2H3,(H,34,41)(H,39,40)/t26-/m0/s1.

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

(4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 608.74 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 46232902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).