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

C51H47N7O5 — CID 58298728

IUPACbenzyl (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
SMILESO=C1Cc2cc(-c3cnc([C@@H]4CCCN4C(=O)OCc4ccccc4)[nH]3)ccc2C(c2ccccc2)N1c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]2)cc1
InChIInChI=1S/C51H47N7O5/c59-46-29-39-28-38(43-31-53-49(55-43)45-19-11-27-57(45)51(61)63-33-35-14-6-2-7-15-35)22-25-41(39)47(37-16-8-3-9-17-37)58(46)40-23-20-36(21-24-40)42-30-52-48(54-42)44-18-10-26-56(44)50(60)62-32-34-12-4-1-5-13-34/h1-9,12-17,20-25,28,30-31,44-45,47H,10-11,18-19,26-27,29,32-33H2,(H,52,54)(H,53,55)/t44-,45-,47?/m0/s1
InChIKeyIBELZSAJPJOIEB-KHSHKDMZSA-N
MW837.98 g/mol
LogP10.09
Rot. Bonds10

About 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

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 (PubChem CID 58298728) has the molecular formula C51H47N7O5 and a molecular weight of 837.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID58298728
Molecular FormulaC51H47N7O5
Molecular Weight837.98 g/mol
Exact Mass837.36
IUPAC Namebenzyl (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
SMILESO=C1Cc2cc(-c3cnc([C@@H]4CCCN4C(=O)OCc4ccccc4)[nH]3)ccc2C(c2ccccc2)N1c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]2)cc1
InChIInChI=1S/C51H47N7O5/c59-46-29-39-28-38(43-31-53-49(55-43)45-19-11-27-57(45)51(61)63-33-35-14-6-2-7-15-35)22-25-41(39)47(37-16-8-3-9-17-37)58(46)40-23-20-36(21-24-40)42-30-52-48(54-42)44-18-10-26-56(44)50(60)62-32-34-12-4-1-5-13-34/h1-9,12-17,20-25,28,30-31,44-45,47H,10-11,18-19,26-27,29,32-33H2,(H,52,54)(H,53,55)/t44-,45-,47?/m0/s1
InChIKeyIBELZSAJPJOIEB-KHSHKDMZSA-N
XLogP10.09
TPSA136.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.98
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
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
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 4-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 155796420
tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58449646
(3S)-3-hydroxy-1-[(2R)-2-[5-[4-[[3-[2-[(2S)-1-[(3R)-3-hydroxy-2-oxo-3-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropane-1,2-dione
CID 46946534
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 (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 158539181
benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 73013224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Cc2cc(-c3cnc([C@@H]4CCCN4C(=O)OCc4ccccc4)[nH]3)ccc2C(c2ccccc2)N1c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is IBELZSAJPJOIEB-KHSHKDMZSA-N. The full InChI is InChI=1S/C51H47N7O5/c59-46-29-39-28-38(43-31-53-49(55-43)45-19-11-27-57(45)51(61)63-33-35-14-6-2-7-15-35)22-25-41(39)47(37-16-8-3-9-17-37)58(46)40-23-20-36(21-24-40)42-30-52-48(54-42)44-18-10-26-56(44)50(60)62-32-34-12-4-1-5-13-34/h1-9,12-17,20-25,28,30-31,44-45,47H,10-11,18-19,26-27,29,32-33H2,(H,52,54)(H,53,55)/t44-,45-,47?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 837.98 g/mol, XLogP of 10.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58298728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).