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

C32H43N5O7 — CID 45139767

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCCCN3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H43N5O7/c1-2-3-19-43-32(42)37-17-15-36(16-18-37)31(41)26(12-13-29(38)39)35-30(40)28-21-25(44-22-24-11-7-8-14-33-24)20-27(34-28)23-9-5-4-6-10-23/h4-6,9-10,20-21,24,26,33H,2-3,7-8,11-19,22H2,1H3,(H,35,40)(H,38,39)/t24?,26-/m0/s1
InChIKeyGMVDYMGRVZXKQH-JKGBFCRXSA-N
MW609.72 g/mol
LogP3.31
Rot. Bonds13

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 45139767) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid
PubChem CID45139767
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCCCN3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H43N5O7/c1-2-3-19-43-32(42)37-17-15-36(16-18-37)31(41)26(12-13-29(38)39)35-30(40)28-21-25(44-22-24-11-7-8-14-33-24)20-27(34-28)23-9-5-4-6-10-23/h4-6,9-10,20-21,24,26,33H,2-3,7-8,11-19,22H2,1H3,(H,35,40)(H,38,39)/t24?,26-/m0/s1
InChIKeyGMVDYMGRVZXKQH-JKGBFCRXSA-N
XLogP3.31
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid (CID 45139767) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCCCN3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
The InChIKey is GMVDYMGRVZXKQH-JKGBFCRXSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-2-3-19-43-32(42)37-17-15-36(16-18-37)31(41)26(12-13-29(38)39)35-30(40)28-21-25(44-22-24-11-7-8-14-33-24)20-27(34-28)23-9-5-4-6-10-23/h4-6,9-10,20-21,24,26,33H,2-3,7-8,11-19,22H2,1H3,(H,35,40)(H,38,39)/t24?,26-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 609.72 g/mol, XLogP of 3.31, 13 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-(piperidin-2-ylmethoxy)pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45139767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).