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

C28H36N6O7 — CID 67443738

IUPAC5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCNCC1C(=O)C(CCC(=O)O)NC(=O)c1cc(OC2CCNCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H36N6O7/c1-2-40-28(39)34-15-14-30-17-22(34)25(37)20(8-9-24(35)36)32-27(38)21-16-23(41-19-10-12-29-13-11-19)33-26(31-21)18-6-4-3-5-7-18/h3-7,16,19-20,22,29-30H,2,8-15,17H2,1H3,(H,32,38)(H,35,36)
InChIKeyPRXOHSHURSLVCG-UHFFFAOYSA-N
MW568.63 g/mol
LogP1.24
Rot. Bonds11

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

5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid (PubChem CID 67443738) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
PubChem CID67443738
Molecular FormulaC28H36N6O7
Molecular Weight568.63 g/mol
Exact Mass568.26
IUPAC Name5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCNCC1C(=O)C(CCC(=O)O)NC(=O)c1cc(OC2CCNCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H36N6O7/c1-2-40-28(39)34-15-14-30-17-22(34)25(37)20(8-9-24(35)36)32-27(38)21-16-23(41-19-10-12-29-13-11-19)33-26(31-21)18-6-4-3-5-7-18/h3-7,16,19-20,22,29-30H,2,8-15,17H2,1H3,(H,32,38)(H,35,36)
InChIKeyPRXOHSHURSLVCG-UHFFFAOYSA-N
XLogP1.24
TPSA172.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
CID 67444124
2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid
CID 157414288
ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 68959714
(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67458394
ethyl 4-[5-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462370
(4S)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[4-(2,2-dimethylpropoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 67460606
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride
CID 67460996
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperazin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid;dihydrochloride
CID 67463550
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
CID 67459727
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methanesulfonamido)propanoyl]piperazine-1-carboxylate
CID 67458446

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid (CID 67443738) is 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid is CCOC(=O)N1CCNCC1C(=O)C(CCC(=O)O)NC(=O)c1cc(OC2CCNCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The InChIKey is PRXOHSHURSLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-2-40-28(39)34-15-14-30-17-22(34)25(37)20(8-9-24(35)36)32-27(38)21-16-23(41-19-10-12-29-13-11-19)33-26(31-21)18-6-4-3-5-7-18/h3-7,16,19-20,22,29-30H,2,8-15,17H2,1H3,(H,32,38)(H,35,36).
What are the key properties of 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid has a molecular weight of 568.63 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67443738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).