tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C39H49N7O4 — CID 59610593

IUPACtert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1Cc2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2C1
InChIInChI=1S/C39H49N7O4/c1-38(2,3)49-36(47)45-16-8-10-32(45)34-40-20-30(42-34)24-12-14-28-26(18-24)22-44(7)23-27-19-25(13-15-29(27)28)31-21-41-35(43-31)33-11-9-17-46(33)37(48)50-39(4,5)6/h12-15,18-21,32-33H,8-11,16-17,22-23H2,1-7H3,(H,40,42)(H,41,43)/t32-,33-/m0/s1
InChIKeyVYJJGOFDFRQOBA-LQJZCPKCSA-N
MW679.87 g/mol
LogP8.22
Rot. Bonds4

About tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610593) has the molecular formula C39H49N7O4 and a molecular weight of 679.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610593
Molecular FormulaC39H49N7O4
Molecular Weight679.87 g/mol
Exact Mass679.38
IUPAC Nametert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1Cc2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2C1
InChIInChI=1S/C39H49N7O4/c1-38(2,3)49-36(47)45-16-8-10-32(45)34-40-20-30(42-34)24-12-14-28-26(18-24)22-44(7)23-27-19-25(13-15-29(27)28)31-21-41-35(43-31)33-11-9-17-46(33)37(48)50-39(4,5)6/h12-15,18-21,32-33H,8-11,16-17,22-23H2,1-7H3,(H,40,42)(H,41,43)/t32-,33-/m0/s1
InChIKeyVYJJGOFDFRQOBA-LQJZCPKCSA-N
XLogP8.22
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
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CID 70831233
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
(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
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CID 66588272
tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506021
2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982012

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610593) is tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CN1Cc2cc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VYJJGOFDFRQOBA-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H49N7O4/c1-38(2,3)49-36(47)45-16-8-10-32(45)34-40-20-30(42-34)24-12-14-28-26(18-24)22-44(7)23-27-19-25(13-15-29(27)28)31-21-41-35(43-31)33-11-9-17-46(33)37(48)50-39(4,5)6/h12-15,18-21,32-33H,8-11,16-17,22-23H2,1-7H3,(H,40,42)(H,41,43)/t32-,33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 679.87 g/mol, XLogP of 8.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).