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

C28H36N6O7 — CID 67444124

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O7/c1-2-40-28(39)34-16-14-33(15-17-34)27(38)21(8-9-24(35)36)31-26(37)22-18-23(41-20-10-12-29-13-11-20)32-25(30-22)19-6-4-3-5-7-19/h3-7,18,20-21,29H,2,8-17H2,1H3,(H,31,37)(H,35,36)
InChIKeyBTGLAOZWBTXPTG-UHFFFAOYSA-N
MW568.63 g/mol
LogP1.54
Rot. Bonds10

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

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid (PubChem CID 67444124) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
PubChem CID67444124
Molecular FormulaC28H36N6O7
Molecular Weight568.63 g/mol
Exact Mass568.26
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H36N6O7/c1-2-40-28(39)34-16-14-33(15-17-34)27(38)21(8-9-24(35)36)31-26(37)22-18-23(41-20-10-12-29-13-11-20)32-25(30-22)19-6-4-3-5-7-19/h3-7,18,20-21,29H,2,8-17H2,1H3,(H,31,37)(H,35,36)
InChIKeyBTGLAOZWBTXPTG-UHFFFAOYSA-N
XLogP1.54
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-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)-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)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67464469
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(4S)-4-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[4-(2,2-dimethylpropoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 67460606
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-6-hydroxyhexanoyl]piperazine-1-carboxylate
CID 67459727
5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
CID 67443738
ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride
CID 67460996
(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)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 24937431
ethyl 4-[(2S)-3-acetamido-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 67459587
ethyl 4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(methoxycarbonylamino)propanoyl]piperazine-1-carboxylate
CID 67463320

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid (CID 67444124) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
The InChIKey is BTGLAOZWBTXPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-2-40-28(39)34-16-14-33(15-17-34)27(38)21(8-9-24(35)36)31-26(37)22-18-23(41-20-10-12-29-13-11-20)32-25(30-22)19-6-4-3-5-7-19/h3-7,18,20-21,29H,2,8-17H2,1H3,(H,31,37)(H,35,36).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-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 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67444124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).