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

C27H26ClN5O4 — CID 118631751

IUPAC(2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1c1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H26ClN5O4/c1-17(26(36)37)29-25(35)22-8-5-13-31(22)23-14-24(34)33-16-21(19-9-11-20(28)12-10-19)30-27(33)32(23)15-18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16-17,22H,5,8,13,15H2,1H3,(H,29,35)(H,36,37)/t17-,22-/m0/s1
InChIKeyISCFCSICNJTTAD-JTSKRJEESA-N
MW519.99 g/mol
LogP3.42
Rot. Bonds7

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

(2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 118631751) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID118631751
Molecular FormulaC27H26ClN5O4
Molecular Weight519.99 g/mol
Exact Mass519.17
IUPAC Name(2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1c1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H26ClN5O4/c1-17(26(36)37)29-25(35)22-8-5-13-31(22)23-14-24(34)33-16-21(19-9-11-20(28)12-10-19)30-27(33)32(23)15-18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16-17,22H,5,8,13,15H2,1H3,(H,29,35)(H,36,37)/t17-,22-/m0/s1
InChIKeyISCFCSICNJTTAD-JTSKRJEESA-N
XLogP3.42
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

Ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631140
Methyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631138
Tert-butyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetate
CID 118631143
8-Benzyl-2-(4-chlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 118631145
2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]-N-ethylacetamide
CID 118631146
2-(4-Chlorophenyl)-8-cyclohexyl-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 118631147
2-[2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]-N-ethyl-N-methylacetamide
CID 118631148
2-(4-Chlorophenyl)-7-methyl-8-(2-oxobutyl)imidazo[1,2-a]pyrimidin-5-one
CID 118631149
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776241
3-(4-Chloro-phenyl)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylcarbamoyl)-methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 12005761
H-Sar-Arg-Val-Phe(4-Cl)-Ile-His-Pro-Phe-OH
CID 118719221
2-(4-Chlorophenyl)-8-decanoyl-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 155546566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (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) is (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1c1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ISCFCSICNJTTAD-JTSKRJEESA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-17(26(36)37)29-25(35)22-8-5-13-31(22)23-14-24(34)33-16-21(19-9-11-20(28)12-10-19)30-27(33)32(23)15-18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16-17,22H,5,8,13,15H2,1H3,(H,29,35)(H,36,37)/t17-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 519.99 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[8-benzyl-2-(4-chlorophenyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118631751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).