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

C28H30N6O6 — CID 12001567

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccncc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H30N6O6/c1-2-40-28(39)34-16-14-33(15-17-34)27(38)21(8-9-24(35)36)32-26(37)23-18-22(19-10-12-29-13-11-19)30-25(31-23)20-6-4-3-5-7-20/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3,(H,32,37)(H,35,36)/t21-/m0/s1
InChIKeyMMZRQXNQOXKXKD-NRFANRHFSA-N
MW546.58 g/mol
LogP2.47
Rot. Bonds9

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid (PubChem CID 12001567) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
PubChem CID12001567
Molecular FormulaC28H30N6O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccncc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H30N6O6/c1-2-40-28(39)34-16-14-33(15-17-34)27(38)21(8-9-24(35)36)32-26(37)23-18-22(19-10-12-29-13-11-19)30-25(31-23)20-6-4-3-5-7-20/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3,(H,32,37)(H,35,36)/t21-/m0/s1
InChIKeyMMZRQXNQOXKXKD-NRFANRHFSA-N
XLogP2.47
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-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-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid (CID 12001567) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccncc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid?
The InChIKey is MMZRQXNQOXKXKD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-2-40-28(39)34-16-14-33(15-17-34)27(38)21(8-9-24(35)36)32-26(37)23-18-22(19-10-12-29-13-11-19)30-25(31-23)20-6-4-3-5-7-20/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3,(H,32,37)(H,35,36)/t21-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid has a molecular weight of 546.58 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 12001567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).