5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C30H33N5O7 — CID 67460983

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3OC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H33N5O7/c1-3-42-30(40)35-17-15-34(16-18-35)29(39)22(13-14-26(36)37)33-28(38)24-19-23(21-11-7-8-12-25(21)41-2)31-27(32-24)20-9-5-4-6-10-20/h4-12,19,22H,3,13-18H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyVXGUDTFHCKAPBT-UHFFFAOYSA-N
MW575.62 g/mol
LogP3.08
Rot. Bonds10

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67460983) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67460983
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3OC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H33N5O7/c1-3-42-30(40)35-17-15-34(16-18-35)29(39)22(13-14-26(36)37)33-28(38)24-19-23(21-11-7-8-12-25(21)41-2)31-27(32-24)20-9-5-4-6-10-20/h4-12,19,22H,3,13-18H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyVXGUDTFHCKAPBT-UHFFFAOYSA-N
XLogP3.08
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
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-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459372
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459641
(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-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461053
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 24937680

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67460983) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(-c3ccccc3OC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is VXGUDTFHCKAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-3-42-30(40)35-17-15-34(16-18-35)29(39)22(13-14-26(36)37)33-28(38)24-19-23(21-11-7-8-12-25(21)41-2)31-27(32-24)20-9-5-4-6-10-20/h4-12,19,22H,3,13-18H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 575.62 g/mol, XLogP of 3.08, 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)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67460983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).