4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid

C34H33N5O6 — CID 67462173

IUPAC4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H33N5O6/c1-2-45-34(44)39-19-17-38(18-20-39)32(41)29(21-23-13-15-26(16-14-23)33(42)43)37-31(40)28-22-27(24-9-5-3-6-10-24)35-30(36-28)25-11-7-4-8-12-25/h3-16,22,29H,2,17-21H2,1H3,(H,37,40)(H,42,43)/t29-/m0/s1
InChIKeyUIAXYKPVCQVSRH-LJAQVGFWSA-N
MW607.67 g/mol
LogP4.15
Rot. Bonds9

About 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid

4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 67462173) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID67462173
Molecular FormulaC34H33N5O6
Molecular Weight607.67 g/mol
Exact Mass607.24
IUPAC Name4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H33N5O6/c1-2-45-34(44)39-19-17-38(18-20-39)32(41)29(21-23-13-15-26(16-14-23)33(42)43)37-31(40)28-22-27(24-9-5-3-6-10-24)35-30(36-28)25-11-7-4-8-12-25/h3-16,22,29H,2,17-21H2,1H3,(H,37,40)(H,42,43)/t29-/m0/s1
InChIKeyUIAXYKPVCQVSRH-LJAQVGFWSA-N
XLogP4.15
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160
4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid
CID 24830442
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid
CID 67463632
(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-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67460983
ethyl 4-[2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 66651695
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326
ethyl 4-[5-ethoxy-2-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462584
ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459610

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid (CID 67462173) is 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid is CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is UIAXYKPVCQVSRH-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-2-45-34(44)39-19-17-38(18-20-39)32(41)29(21-23-13-15-26(16-14-23)33(42)43)37-31(40)28-22-27(24-9-5-3-6-10-24)35-30(36-28)25-11-7-4-8-12-25/h3-16,22,29H,2,17-21H2,1H3,(H,37,40)(H,42,43)/t29-/m0/s1.
What are the key properties of 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid?
4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 607.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2,6-diphenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 67462173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).