(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid

C33H45N5O7 — CID 45139950

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 45139950) has the molecular formula C33H45N5O7 and a molecular weight of 623.75 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 45139950
• Molecular Formula: C33H45N5O7
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.33
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC3CCCCN3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H45N5O7/c1-2-3-20-45-33(43)38-18-16-37(17-19-38)32(42)27(12-13-30(39)40)36-31(41)29-23-26(44-21-14-25-11-7-8-15-34-25)22-28(35-29)24-9-5-4-6-10-24/h4-6,9-10,22-23,25,27,34H,2-3,7-8,11-21H2,1H3,(H,36,41)(H,39,40)/t25?,27-/m0/s1
• InChIKey: PVBRLPSUVBAWAQ-GPNIZQGCSA-N
• XLogP: 3.70
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	3.70
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)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid (CID 45139950) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC3CCCCN3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is PVBRLPSUVBAWAQ-GPNIZQGCSA-N. The full InChI is InChI=1S/C33H45N5O7/c1-2-3-20-45-33(43)38-18-16-37(17-19-38)32(42)27(12-13-30(39)40)36-31(41)29-23-26(44-21-14-25-11-7-8-15-34-25)22-28(35-29)24-9-5-4-6-10-24/h4-6,9-10,22-23,25,27,34H,2-3,7-8,11-21H2,1H3,(H,36,41)(H,39,40)/t25?,27-/m0/s1.

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 623.75 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 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-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45139950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).