(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid

C36H48N6O7 — CID 46232887

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 46232887) has the molecular formula C36H48N6O7 and a molecular weight of 676.82 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 46232887
• Molecular Formula: C36H48N6O7
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.36
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C36H48N6O7/c1-2-3-22-49-36(48)41-20-18-40(19-21-41)35(47)29(11-12-33(44)45)38-34(46)31-24-28(23-30(37-31)27-8-5-4-6-9-27)39-16-13-26(14-17-39)25-42-15-7-10-32(42)43/h4-6,8-9,23-24,26,29H,2-3,7,10-22,25H2,1H3,(H,38,46)(H,44,45)/t29-/m0/s1
• InChIKey: SWVNGPOJOZKTNE-LJAQVGFWSA-N
• XLogP: 3.63
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	3.63
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)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid (CID 46232887) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is SWVNGPOJOZKTNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H48N6O7/c1-2-3-22-49-36(48)41-20-18-40(19-21-41)35(47)29(11-12-33(44)45)38-34(46)31-24-28(23-30(37-31)27-8-5-4-6-9-27)39-16-13-26(14-17-39)25-42-15-7-10-32(42)43/h4-6,8-9,23-24,26,29H,2-3,7,10-22,25H2,1H3,(H,38,46)(H,44,45)/t29-/m0/s1.

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 676.82 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 46232887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).