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

C26H33N5O7 — CID 67459372

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(C)OC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H33N5O7/c1-4-38-26(36)31-14-12-30(13-15-31)25(35)19(10-11-22(32)33)29-24(34)21-16-20(17(2)37-3)27-23(28-21)18-8-6-5-7-9-18/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,29,34)(H,32,33)
InChIKeyHFZGZTWUOKAKFH-UHFFFAOYSA-N
MW527.58 g/mol
LogP2.11
Rot. Bonds10

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67459372) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67459372
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(C)OC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H33N5O7/c1-4-38-26(36)31-14-12-30(13-15-31)25(35)19(10-11-22(32)33)29-24(34)21-16-20(17(2)37-3)27-23(28-21)18-8-6-5-7-9-18/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,29,34)(H,32,33)
InChIKeyHFZGZTWUOKAKFH-UHFFFAOYSA-N
XLogP2.11
TPSA151.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67460983
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
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-[[(2S)-2-hydroxypropyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459274
(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-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459641

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67459372) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C(C)OC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is HFZGZTWUOKAKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-4-38-26(36)31-14-12-30(13-15-31)25(35)19(10-11-22(32)33)29-24(34)21-16-20(17(2)37-3)27-23(28-21)18-8-6-5-7-9-18/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,29,34)(H,32,33).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 527.58 g/mol, XLogP of 2.11, 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-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67459372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).