(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid

C35H44F3N5O8 — CID 45139406

About (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid

(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 45139406) has the molecular formula C35H44F3N5O8 and a molecular weight of 719.76 g/mol. Its IUPAC name is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 45139406
• Molecular Formula: C35H44F3N5O8
• Molecular Weight: 719.76 g/mol
• Exact Mass: 719.31
• IUPAC Name: (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C35H44F3N5O8/c1-2-3-7-20-50-34(49)43-18-16-41(17-19-43)32(47)27(10-11-30(44)45)40-31(46)29-22-26(21-28(39-29)25-8-5-4-6-9-25)51-23-24-12-14-42(15-13-24)33(48)35(36,37)38/h4-6,8-9,21-22,24,27H,2-3,7,10-20,23H2,1H3,(H,40,46)(H,44,45)/t27-/m0/s1
• InChIKey: YPWGPCGLBYKFRC-MHZLTWQESA-N
• XLogP: 4.36
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	4.36
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-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid (CID 45139406) is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid?

The InChIKey is YPWGPCGLBYKFRC-MHZLTWQESA-N. The full InChI is InChI=1S/C35H44F3N5O8/c1-2-3-7-20-50-34(49)43-18-16-41(17-19-43)32(47)27(10-11-30(44)45)40-31(46)29-22-26(21-28(39-29)25-8-5-4-6-9-25)51-23-24-12-14-42(15-13-24)33(48)35(36,37)38/h4-6,8-9,21-22,24,27H,2-3,7,10-20,23H2,1H3,(H,40,46)(H,44,45)/t27-/m0/s1.

What are the key properties of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid?

(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 719.76 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45139406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).