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

C32H44N6O6 — CID 45141770

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

(4S)-4-[[4-(4-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45141770) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (4S)-4-[[4-(4-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-(4-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45141770
• Molecular Formula: C32H44N6O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.33
• IUPAC Name: (4S)-4-[[4-(4-aminopiperidin-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(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H44N6O6/c1-2-3-7-20-44-32(43)38-18-16-37(17-19-38)31(42)26(10-11-29(39)40)35-30(41)28-22-25(36-14-12-24(33)13-15-36)21-27(34-28)23-8-5-4-6-9-23/h4-6,8-9,21-22,24,26H,2-3,7,10-20,33H2,1H3,(H,35,41)(H,39,40)/t26-/m0/s1
• InChIKey: SFHLUEHLUTYHKL-SANMLTNESA-N
• XLogP: 3.11
• TPSA: 158.40 Ų
• H-Bond Donors: 3
• 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	3.11
H-Bond Donors ≤ 5	3
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-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[4-(4-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45141770) is (4S)-4-[[4-(4-aminopiperidin-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-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-4-[[4-(4-aminopiperidin-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(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is SFHLUEHLUTYHKL-SANMLTNESA-N. The full InChI is InChI=1S/C32H44N6O6/c1-2-3-7-20-44-32(43)38-18-16-37(17-19-38)31(42)26(10-11-29(39)40)35-30(41)28-22-25(36-14-12-24(33)13-15-36)21-27(34-28)23-8-5-4-6-9-23/h4-6,8-9,21-22,24,26H,2-3,7,10-20,33H2,1H3,(H,35,41)(H,39,40)/t26-/m0/s1.

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

(4S)-4-[[4-(4-aminopiperidin-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 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-(4-aminopiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45141770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).