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

C29H38N6O7 — CID 67461119

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC3CCC(O)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N6O7/c1-2-42-29(41)35-16-14-34(15-17-35)28(40)22(12-13-25(37)38)32-27(39)23-18-24(30-20-8-10-21(36)11-9-20)33-26(31-23)19-6-4-3-5-7-19/h3-7,18,20-22,36H,2,8-17H2,1H3,(H,32,39)(H,37,38)(H,30,31,33)
InChIKeyBKINGXHTXQMKKK-UHFFFAOYSA-N
MW582.66 g/mol
LogP2.12
Rot. Bonds10

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67461119) has the molecular formula C29H38N6O7 and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67461119
Molecular FormulaC29H38N6O7
Molecular Weight582.66 g/mol
Exact Mass582.28
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC3CCC(O)CC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N6O7/c1-2-42-29(41)35-16-14-34(15-17-35)28(40)22(12-13-25(37)38)32-27(39)23-18-24(30-20-8-10-21(36)11-9-20)33-26(31-23)19-6-4-3-5-7-19/h3-7,18,20-22,36H,2,8-17H2,1H3,(H,32,39)(H,37,38)(H,30,31,33)
InChIKeyBKINGXHTXQMKKK-UHFFFAOYSA-N
XLogP2.12
TPSA174.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266
(4S)-4-[[6-(carboxymethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461103
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-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021
(4S)-4-[[6-[(2-cyclopentylacetyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 12002006
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methylpropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67463433
4-[[6-(3-cyclopentylpropanoylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67461744
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(3-phenylpropanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12001925
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 12002004
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[[(2S)-2-hydroxypropyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459274
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67463134

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67461119) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC3CCC(O)CC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is BKINGXHTXQMKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O7/c1-2-42-29(41)35-16-14-34(15-17-35)28(40)22(12-13-25(37)38)32-27(39)23-18-24(30-20-8-10-21(36)11-9-20)33-26(31-23)19-6-4-3-5-7-19/h3-7,18,20-22,36H,2,8-17H2,1H3,(H,32,39)(H,37,38)(H,30,31,33).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 582.66 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).