(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C39H42N6O4 — CID 90893083

IUPAC(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)cc1
InChIInChI=1S/C39H42N6O4/c1-39(2,3)30-21-28(32-23-41-36(43-32)34-12-8-20-45(34)38(48)49-24-25-9-5-4-6-10-25)17-18-29(30)26-13-15-27(16-14-26)31-22-40-35(42-31)33-11-7-19-44(33)37(46)47/h4-6,9-10,13-18,21-23,33-34H,7-8,11-12,19-20,24H2,1-3H3,(H,40,42)(H,41,43)(H,46,47)/t33-,34-/m0/s1
InChIKeyAGPNSJCKCHPMBU-HEVIKAOCSA-N
MW658.80 g/mol
LogP8.72
Rot. Bonds7

About (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 90893083) has the molecular formula C39H42N6O4 and a molecular weight of 658.80 g/mol. Its IUPAC name is (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID90893083
Molecular FormulaC39H42N6O4
Molecular Weight658.80 g/mol
Exact Mass658.33
IUPAC Name(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)cc1
InChIInChI=1S/C39H42N6O4/c1-39(2,3)30-21-28(32-23-41-36(43-32)34-12-8-20-45(34)38(48)49-24-25-9-5-4-6-10-25)17-18-29(30)26-13-15-27(16-14-26)31-22-40-35(42-31)33-11-7-19-44(33)37(46)47/h4-6,9-10,13-18,21-23,33-34H,7-8,11-12,19-20,24H2,1-3H3,(H,40,42)(H,41,43)(H,46,47)/t33-,34-/m0/s1
InChIKeyAGPNSJCKCHPMBU-HEVIKAOCSA-N
XLogP8.72
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[5-[4-[4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-1H-imidazol-5-yl]-2-(2-methyl-4-phenylbutan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90122309
6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 151845750
4,4-difluoro-2-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129094825
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
benzyl (2S)-2-[5-[4-[3-oxo-1-phenyl-6-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58298728
benzyl 4-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 155796420
benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491865
tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58449646
tert-butyl 2-[5-[4-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(4-phenylmethoxyphenyl)cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77407085
benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
CID 58315840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 90893083) is (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)cc1.
What is the InChIKey of (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is AGPNSJCKCHPMBU-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H42N6O4/c1-39(2,3)30-21-28(32-23-41-36(43-32)34-12-8-20-45(34)38(48)49-24-25-9-5-4-6-10-25)17-18-29(30)26-13-15-27(16-14-26)31-22-40-35(42-31)33-11-7-19-44(33)37(46)47/h4-6,9-10,13-18,21-23,33-34H,7-8,11-12,19-20,24H2,1-3H3,(H,40,42)(H,41,43)(H,46,47)/t33-,34-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 658.80 g/mol, XLogP of 8.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90893083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).