(4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C29H31N5O6 — CID 46233355

IUPAC(4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H31N5O6/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)32-27(37)24-19-23(20-9-5-3-6-10-20)30-26(31-24)21-11-7-4-8-12-21/h3-12,19,22H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t22-/m0/s1
InChIKeyQUXRBJHZZIKTTG-QFIPXVFZSA-N
MW545.60 g/mol
LogP3.07
Rot. Bonds9

About (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 46233355) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID46233355
Molecular FormulaC29H31N5O6
Molecular Weight545.60 g/mol
Exact Mass545.23
IUPAC Name(4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H31N5O6/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)32-27(37)24-19-23(20-9-5-3-6-10-20)30-26(31-24)21-11-7-4-8-12-21/h3-12,19,22H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t22-/m0/s1
InChIKeyQUXRBJHZZIKTTG-QFIPXVFZSA-N
XLogP3.07
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 46233355) is (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is QUXRBJHZZIKTTG-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-2-40-29(39)34-17-15-33(16-18-34)28(38)22(13-14-25(35)36)32-27(37)24-19-23(20-9-5-3-6-10-20)30-26(31-24)21-11-7-4-8-12-21/h3-12,19,22H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t22-/m0/s1.
What are the key properties of (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 545.60 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 46233355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).