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

C37H44N8O5 — CID 58315840

IUPACbenzyl (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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ncc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)CC3=O)cc2)[nH]1
InChIInChI=1S/C37H44N8O5/c1-37(2,3)50-36(48)45-18-8-12-31(45)33-38-21-28(40-33)26-13-15-27(16-14-26)43-20-19-42(23-32(43)46)34-39-22-29(41-34)30-11-7-17-44(30)35(47)49-24-25-9-5-4-6-10-25/h4-6,9-10,13-16,21-22,30-31H,7-8,11-12,17-20,23-24H2,1-3H3,(H,38,40)(H,39,41)/t30-,31-/m0/s1
InChIKeyWDUPEVFZEQVONM-CONSDPRKSA-N
MW680.81 g/mol
LogP6.20
Rot. Bonds7

About 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

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 (PubChem CID 58315840) has the molecular formula C37H44N8O5 and a molecular weight of 680.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID58315840
Molecular FormulaC37H44N8O5
Molecular Weight680.81 g/mol
Exact Mass680.34
IUPAC Namebenzyl (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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ncc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)CC3=O)cc2)[nH]1
InChIInChI=1S/C37H44N8O5/c1-37(2,3)50-36(48)45-18-8-12-31(45)33-38-21-28(40-33)26-13-15-27(16-14-26)43-20-19-42(23-32(43)46)34-39-22-29(41-34)30-11-7-17-44(30)35(47)49-24-25-9-5-4-6-10-25/h4-6,9-10,13-16,21-22,30-31H,7-8,11-12,17-20,23-24H2,1-3H3,(H,38,40)(H,39,41)/t30-,31-/m0/s1
InChIKeyWDUPEVFZEQVONM-CONSDPRKSA-N
XLogP6.20
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58449646
benzyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 66620708
(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
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
tert-butyl 3,3-dimethyl-5-[7-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 78102704
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
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate
CID 58449799
tert-butyl (2S)-2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 59345130
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ncc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)CC3=O)cc2)[nH]1.
What is the InChIKey of 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?
The InChIKey is WDUPEVFZEQVONM-CONSDPRKSA-N. The full InChI is InChI=1S/C37H44N8O5/c1-37(2,3)50-36(48)45-18-8-12-31(45)33-38-21-28(40-33)26-13-15-27(16-14-26)43-20-19-42(23-32(43)46)34-39-22-29(41-34)30-11-7-17-44(30)35(47)49-24-25-9-5-4-6-10-25/h4-6,9-10,13-16,21-22,30-31H,7-8,11-12,17-20,23-24H2,1-3H3,(H,38,40)(H,39,41)/t30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.81 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58315840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).