2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid

C23H26ClN5O4 — CID 118631760

IUPAC2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCCn1c(N2CCC[C@H]2C(=O)NC(C)(C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H26ClN5O4/c1-4-27-18(28-11-5-6-17(28)20(31)26-23(2,3)21(32)33)12-19(30)29-13-16(25-22(27)29)14-7-9-15(24)10-8-14/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,26,31)(H,32,33)/t17-/m0/s1
InChIKeyCAOFUSUBFCZFQN-KRWDZBQOSA-N
MW471.95 g/mol
LogP2.78
Rot. Bonds6

About 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid

2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 118631760) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID118631760
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCCn1c(N2CCC[C@H]2C(=O)NC(C)(C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H26ClN5O4/c1-4-27-18(28-11-5-6-17(28)20(31)26-23(2,3)21(32)33)12-19(30)29-13-16(25-22(27)29)14-7-9-15(24)10-8-14/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,26,31)(H,32,33)/t17-/m0/s1
InChIKeyCAOFUSUBFCZFQN-KRWDZBQOSA-N
XLogP2.78
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2,3-dimethylbutanoic acid
CID 118631680
(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 118631678
2-[[(2S)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 118631768
(2S)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 118631728
(2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 118631751
(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2-carboxamide
CID 118631796
methyl (2R)-2-[[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoate
CID 118631692
2-[(2R)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-2-yl]acetic acid
CID 118631638
(2S)-N-(2-amino-2-oxoethyl)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-methylpyrrolidine-2-carboxamide
CID 118631708
1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
CID 118631706
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carboxamide
CID 144691931
2-(4-chlorophenyl)-7-(2,5-dimethylpyrrolidin-1-yl)-8-pentylimidazo[1,2-a]pyrimidin-5-one
CID 118631337

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid (CID 118631760) is 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid is CCn1c(N2CCC[C@H]2C(=O)NC(C)(C)C(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is CAOFUSUBFCZFQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-4-27-18(28-11-5-6-17(28)20(31)26-23(2,3)21(32)33)12-19(30)29-13-16(25-22(27)29)14-7-9-15(24)10-8-14/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,26,31)(H,32,33)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 471.95 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[2-(4-chlorophenyl)-8-ethyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 118631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).