tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C39H48N8O5 — CID 123362683

IUPACtert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc2[nH]c(C(C)C)nc2nc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C39H48N8O5/c1-21(2)33-42-30-17-22(3)32(46-34(30)47-33)25-11-7-23(8-12-25)18-31(36(49)41-27-15-16-28-29(19-27)45-37(50)44-28)43-35(48)26-13-9-24(10-14-26)20-40-38(51)52-39(4,5)6/h7-8,11-12,15-17,19,21,24,26,31H,9-10,13-14,18,20H2,1-6H3,(H,40,51)(H,41,49)(H,43,48)(H,42,46,47)(H2,44,45,50)
InChIKeyXVIZQRQWWRNCIU-UHFFFAOYSA-N
MW708.86 g/mol
LogP6.22
Rot. Bonds10

About tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 123362683) has the molecular formula C39H48N8O5 and a molecular weight of 708.86 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID123362683
Molecular FormulaC39H48N8O5
Molecular Weight708.86 g/mol
Exact Mass708.37
IUPAC Nametert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc2[nH]c(C(C)C)nc2nc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C39H48N8O5/c1-21(2)33-42-30-17-22(3)32(46-34(30)47-33)25-11-7-23(8-12-25)18-31(36(49)41-27-15-16-28-29(19-27)45-37(50)44-28)43-35(48)26-13-9-24(10-14-26)20-40-38(51)52-39(4,5)6/h7-8,11-12,15-17,19,21,24,26,31H,9-10,13-14,18,20H2,1-6H3,(H,40,51)(H,41,49)(H,43,48)(H,42,46,47)(H2,44,45,50)
InChIKeyXVIZQRQWWRNCIU-UHFFFAOYSA-N
XLogP6.22
TPSA186.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579609
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459225
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid
CID 123608534
4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid
CID 122528276
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 131750036
tert-butyl N-[[4-[[(2S)-3-[4-(2-methyl-4-pyrrolidin-1-ylsulfonylphenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122494843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 123362683) is tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1cc2[nH]c(C(C)C)nc2nc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is XVIZQRQWWRNCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N8O5/c1-21(2)33-42-30-17-22(3)32(46-34(30)47-33)25-11-7-23(8-12-25)18-31(36(49)41-27-15-16-28-29(19-27)45-37(50)44-28)43-35(48)26-13-9-24(10-14-26)20-40-38(51)52-39(4,5)6/h7-8,11-12,15-17,19,21,24,26,31H,9-10,13-14,18,20H2,1-6H3,(H,40,51)(H,41,49)(H,43,48)(H,42,46,47)(H2,44,45,50).
What are the key properties of tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 708.86 g/mol, XLogP of 6.22, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123362683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).