5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid

C29H38N6O6 — CID 67459541

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(CN3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N6O6/c1-2-41-29(40)35-17-15-34(16-18-35)28(39)23(11-12-25(36)37)32-27(38)24-19-22(20-33-13-7-4-8-14-33)30-26(31-24)21-9-5-3-6-10-21/h3,5-6,9-10,19,23H,2,4,7-8,11-18,20H2,1H3,(H,32,38)(H,36,37)
InChIKeyFNBFXKGKTXQZFN-UHFFFAOYSA-N
MW566.66 g/mol
LogP2.39
Rot. Bonds10

About 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 67459541) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
PubChem CID67459541
Molecular FormulaC29H38N6O6
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(CN3CCCCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N6O6/c1-2-41-29(40)35-17-15-34(16-18-35)28(39)23(11-12-25(36)37)32-27(38)24-19-22(20-33-13-7-4-8-14-33)30-26(31-24)21-9-5-3-6-10-21/h3,5-6,9-10,19,23H,2,4,7-8,11-18,20H2,1H3,(H,32,38)(H,36,37)
InChIKeyFNBFXKGKTXQZFN-UHFFFAOYSA-N
XLogP2.39
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-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

Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001028
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-4-hydroxybut-2-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258265
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67463433
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67458394

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 67459541) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(CN3CCCCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is FNBFXKGKTXQZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-2-41-29(40)35-17-15-34(16-18-35)28(39)23(11-12-25(36)37)32-27(38)24-19-22(20-33-13-7-4-8-14-33)30-26(31-24)21-9-5-3-6-10-21/h3,5-6,9-10,19,23H,2,4,7-8,11-18,20H2,1H3,(H,32,38)(H,36,37).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 566.66 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(piperidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 67459541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).