(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C27H34N4O8 — CID 45142449

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N4O8/c1-2-38-27(37)31-13-11-30(12-14-31)26(36)21(9-10-24(33)34)29-25(35)23-18-20(39-16-6-15-32)17-22(28-23)19-7-4-3-5-8-19/h3-5,7-8,17-18,21,32H,2,6,9-16H2,1H3,(H,29,35)(H,33,34)/t21-/m0/s1
InChIKeyQZQQJTOPRXDACA-NRFANRHFSA-N
MW542.59 g/mol
LogP1.77
Rot. Bonds12

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45142449) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45142449
Molecular FormulaC27H34N4O8
Molecular Weight542.59 g/mol
Exact Mass542.24
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N4O8/c1-2-38-27(37)31-13-11-30(12-14-31)26(36)21(9-10-24(33)34)29-25(35)23-18-20(39-16-6-15-32)17-22(28-23)19-7-4-3-5-8-19/h3-5,7-8,17-18,21,32H,2,6,9-16H2,1H3,(H,29,35)(H,33,34)/t21-/m0/s1
InChIKeyQZQQJTOPRXDACA-NRFANRHFSA-N
XLogP1.77
TPSA158.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 51.77
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-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45273811
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651786
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45140551
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(propylamino)pyridine-2-carbonyl]amino]pentanoic acid
CID 45273789
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 45139950
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
ethyl 4-[2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651657
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45141134
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461053

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45142449) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is QZQQJTOPRXDACA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-2-38-27(37)31-13-11-30(12-14-31)26(36)21(9-10-24(33)34)29-25(35)23-18-20(39-16-6-15-32)17-22(28-23)19-7-4-3-5-8-19/h3-5,7-8,17-18,21,32H,2,6,9-16H2,1H3,(H,29,35)(H,33,34)/t21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 542.59 g/mol, XLogP of 1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45142449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).