tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C43H50N6O4S — CID 130415092

IUPACtert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCN(Cc1ncc(-c2ccc3c(c2)sc2cc(-c4ccc5nc([C@]6(C)[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc23)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C43H50N6O4S/c1-9-18-48(39(50)52-41(2,3)4)24-37-44-23-34(45-37)27-11-16-31-30-15-10-26(20-35(30)54-36(31)21-27)25-12-17-32-33(19-25)47-38(46-32)43(8)28-13-14-29(22-28)49(43)40(51)53-42(5,6)7/h10-12,15-17,19-21,23,28-29H,9,13-14,18,22,24H2,1-8H3,(H,44,45)(H,46,47)/t28-,29+,43-/m0/s1
InChIKeyITFJZNQJMCZRPO-KYSQCAGASA-N
MW746.98 g/mol
LogP10.77
Rot. Bonds7

About tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130415092) has the molecular formula C43H50N6O4S and a molecular weight of 746.98 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130415092
Molecular FormulaC43H50N6O4S
Molecular Weight746.98 g/mol
Exact Mass746.36
IUPAC Nametert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCN(Cc1ncc(-c2ccc3c(c2)sc2cc(-c4ccc5nc([C@]6(C)[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc23)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C43H50N6O4S/c1-9-18-48(39(50)52-41(2,3)4)24-37-44-23-34(45-37)27-11-16-31-30-15-10-26(20-35(30)54-36(31)21-27)25-12-17-32-33(19-25)47-38(46-32)43(8)28-13-14-29(22-28)49(43)40(51)53-42(5,6)7/h10-12,15-17,19-21,23,28-29H,9,13-14,18,22,24H2,1-8H3,(H,44,45)(H,46,47)/t28-,29+,43-/m0/s1
InChIKeyITFJZNQJMCZRPO-KYSQCAGASA-N
XLogP10.77
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 135295483
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590
tert-butyl 2-[6-[6-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90962500
methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 145387913
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 (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 130415016
methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 134269674
2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 126543000
acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene
CID 145387912
tert-butyl (2S)-2-[6-[7-[2-(propylaminomethyl)-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 130415039
tert-butyl 2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 77335374
methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate
CID 134422455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 130415092) is tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCCN(Cc1ncc(-c2ccc3c(c2)sc2cc(-c4ccc5nc([C@]6(C)[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc23)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ITFJZNQJMCZRPO-KYSQCAGASA-N. The full InChI is InChI=1S/C43H50N6O4S/c1-9-18-48(39(50)52-41(2,3)4)24-37-44-23-34(45-37)27-11-16-31-30-15-10-26(20-35(30)54-36(31)21-27)25-12-17-32-33(19-25)47-38(46-32)43(8)28-13-14-29(22-28)49(43)40(51)53-42(5,6)7/h10-12,15-17,19-21,23,28-29H,9,13-14,18,22,24H2,1-8H3,(H,44,45)(H,46,47)/t28-,29+,43-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 746.98 g/mol, XLogP of 10.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-methyl-3-[6-[7-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130415092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).