(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid

C24H28N4O6 — CID 24830601

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H28N4O6/c1-2-34-24(33)28-15-13-27(14-16-28)23(32)20(11-12-21(29)30)26-22(31)19-10-6-9-18(25-19)17-7-4-3-5-8-17/h3-10,20H,2,11-16H2,1H3,(H,26,31)(H,29,30)/t20-/m0/s1
InChIKeyXAVBSEZQKRGRGO-FQEVSTJZSA-N
MW468.51 g/mol
LogP2.01
Rot. Bonds8

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 24830601) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
PubChem CID24830601
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H28N4O6/c1-2-34-24(33)28-15-13-27(14-16-28)23(32)20(11-12-21(29)30)26-22(31)19-10-6-9-18(25-19)17-7-4-3-5-8-17/h3-10,20H,2,11-16H2,1H3,(H,26,31)(H,29,30)/t20-/m0/s1
InChIKeyXAVBSEZQKRGRGO-FQEVSTJZSA-N
XLogP2.01
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid (CID 24830601) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
The InChIKey is XAVBSEZQKRGRGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-2-34-24(33)28-15-13-27(14-16-28)23(32)20(11-12-21(29)30)26-22(31)19-10-6-9-18(25-19)17-7-4-3-5-8-17/h3-10,20H,2,11-16H2,1H3,(H,26,31)(H,29,30)/t20-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 468.51 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 24830601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).