tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C46H53N7O4 — CID 70986182

IUPACtert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)cc4)cc3)[nH]2)CC1
InChIInChI=1S/C46H53N7O4/c1-45(2,3)57-44(56)51-26-22-46(4,23-27-51)43(55)53-25-9-13-39(53)42-48-30-37(50-42)35-20-16-33(17-21-35)32-14-18-34(19-15-32)36-29-47-41(49-36)38-12-8-24-52(38)40(54)28-31-10-6-5-7-11-31/h5-7,10-11,14-21,29-30,38-39H,8-9,12-13,22-28H2,1-4H3,(H,47,49)(H,48,50)/t38-,39-/m0/s1
InChIKeyNYUNIVQTUOCDQM-YDAXCOIMSA-N
MW767.98 g/mol
LogP8.74
Rot. Bonds8

About tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 70986182) has the molecular formula C46H53N7O4 and a molecular weight of 767.98 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID70986182
Molecular FormulaC46H53N7O4
Molecular Weight767.98 g/mol
Exact Mass767.42
IUPAC Nametert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)cc4)cc3)[nH]2)CC1
InChIInChI=1S/C46H53N7O4/c1-45(2,3)57-44(56)51-26-22-46(4,23-27-51)43(55)53-25-9-13-39(53)42-48-30-37(50-42)35-20-16-33(17-21-35)32-14-18-34(19-15-32)36-29-47-41(49-36)38-12-8-24-52(38)40(54)28-31-10-6-5-7-11-31/h5-7,10-11,14-21,29-30,38-39H,8-9,12-13,22-28H2,1-4H3,(H,47,49)(H,48,50)/t38-,39-/m0/s1
InChIKeyNYUNIVQTUOCDQM-YDAXCOIMSA-N
XLogP8.74
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate
CID 67146694
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
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
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl] N-methylcarbamate
CID 91329661
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 70986255
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70986628
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 (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-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91509250
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 tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 70986182) is tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)cc4)cc3)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is NYUNIVQTUOCDQM-YDAXCOIMSA-N. The full InChI is InChI=1S/C46H53N7O4/c1-45(2,3)57-44(56)51-26-22-46(4,23-27-51)43(55)53-25-9-13-39(53)42-48-30-37(50-42)35-20-16-33(17-21-35)32-14-18-34(19-15-32)36-29-47-41(49-36)38-12-8-24-52(38)40(54)28-31-10-6-5-7-11-31/h5-7,10-11,14-21,29-30,38-39H,8-9,12-13,22-28H2,1-4H3,(H,47,49)(H,48,50)/t38-,39-/m0/s1.
What are the key properties of tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 767.98 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 70986182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).