(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

C39H42N6O4 — CID 90122309

IUPAC(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
SMILESCC(C)(CCc1ccccc1)c1cc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)cc1
InChIInChI=1S/C39H42N6O4/c1-39(2,19-18-25-8-4-3-5-9-25)30-22-28(32-24-41-36(43-32)34-11-7-21-45(34)38(48)49)16-17-29(30)26-12-14-27(15-13-26)31-23-40-35(42-31)33-10-6-20-44(33)37(46)47/h3-5,8-9,12-17,22-24,33-34H,6-7,10-11,18-21H2,1-2H3,(H,40,42)(H,41,43)(H,46,47)(H,48,49)/t33-,34-/m0/s1
InChIKeyDXBRXLSNCIEGOP-HEVIKAOCSA-N
MW658.80 g/mol
LogP8.67
Rot. Bonds9

About (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

(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 (PubChem CID 90122309) has the molecular formula C39H42N6O4 and a molecular weight of 658.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90122309
Molecular FormulaC39H42N6O4
Molecular Weight658.80 g/mol
Exact Mass658.33
IUPAC Name(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
SMILESCC(C)(CCc1ccccc1)c1cc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)cc1
InChIInChI=1S/C39H42N6O4/c1-39(2,19-18-25-8-4-3-5-9-25)30-22-28(32-24-41-36(43-32)34-11-7-21-45(34)38(48)49)16-17-29(30)26-12-14-27(15-13-26)31-23-40-35(42-31)33-10-6-20-44(33)37(46)47/h3-5,8-9,12-17,22-24,33-34H,6-7,10-11,18-21H2,1-2H3,(H,40,42)(H,41,43)(H,46,47)(H,48,49)/t33-,34-/m0/s1
InChIKeyDXBRXLSNCIEGOP-HEVIKAOCSA-N
XLogP8.67
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
(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
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 159985199
(2S)-2-[5-(4-cyanophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90259688
(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46945739
2-[5-(4-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 154015559
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 59386211
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(CCc1ccccc1)c1cc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)O)[nH]2)cc1.
What is the InChIKey of (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?
The InChIKey is DXBRXLSNCIEGOP-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H42N6O4/c1-39(2,19-18-25-8-4-3-5-9-25)30-22-28(32-24-41-36(43-32)34-11-7-21-45(34)38(48)49)16-17-29(30)26-12-14-27(15-13-26)31-23-40-35(42-31)33-10-6-20-44(33)37(46)47/h3-5,8-9,12-17,22-24,33-34H,6-7,10-11,18-21H2,1-2H3,(H,40,42)(H,41,43)(H,46,47)(H,48,49)/t33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.80 g/mol, XLogP of 8.67, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90122309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).