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

C34H45N5O8 — CID 45140366

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

(4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45140366) has the molecular formula C34H45N5O8 and a molecular weight of 651.76 g/mol. Its IUPAC name is (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45140366
• Molecular Formula: C34H45N5O8
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.33
• IUPAC Name: (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-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(C(=O)N3CCC(OC)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H45N5O8/c1-3-4-8-21-47-34(45)39-19-17-38(18-20-39)33(44)27(11-12-30(40)41)36-31(42)29-23-25(22-28(35-29)24-9-6-5-7-10-24)32(43)37-15-13-26(46-2)14-16-37/h5-7,9-10,22-23,26-27H,3-4,8,11-21H2,1-2H3,(H,36,42)(H,40,41)/t27-/m0/s1
• InChIKey: JPLLYXJQZYZORQ-MHZLTWQESA-N
• XLogP: 3.43
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	3.43
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-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45140366) is (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

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

The canonical SMILES for (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-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(C(=O)N3CCC(OC)CC3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is JPLLYXJQZYZORQ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H45N5O8/c1-3-4-8-21-47-34(45)39-19-17-38(18-20-39)33(44)27(11-12-30(40)41)36-31(42)29-23-25(22-28(35-29)24-9-6-5-7-10-24)32(43)37-15-13-26(46-2)14-16-37/h5-7,9-10,22-23,26-27H,3-4,8,11-21H2,1-2H3,(H,36,42)(H,40,41)/t27-/m0/s1.

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

(4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 651.76 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-(4-methoxypiperidine-1-carbonyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45140366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).