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

C31H35BrF5N5O4 — CID 122579620

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)Nc2ccc3nc(C(F)(F)C(F)(F)F)[nH]c3c2)CC1
InChIInChI=1S/C31H35BrF5N5O4/c1-29(2,3)46-28(45)38-16-18-4-8-19(9-5-18)25(43)40-24(14-17-6-10-20(32)11-7-17)26(44)39-21-12-13-22-23(15-21)42-27(41-22)30(33,34)31(35,36)37/h6-7,10-13,15,18-19,24H,4-5,8-9,14,16H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)(H,41,42)/t18?,19?,24-/m0/s1
InChIKeyVUEASMWUWMAHCY-MORLXBONSA-N
MW716.55 g/mol
LogP6.98
Rot. Bonds9

About 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

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 (PubChem CID 122579620) has the molecular formula C31H35BrF5N5O4 and a molecular weight of 716.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122579620
Molecular FormulaC31H35BrF5N5O4
Molecular Weight716.55 g/mol
Exact Mass715.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)Nc2ccc3nc(C(F)(F)C(F)(F)F)[nH]c3c2)CC1
InChIInChI=1S/C31H35BrF5N5O4/c1-29(2,3)46-28(45)38-16-18-4-8-19(9-5-18)25(43)40-24(14-17-6-10-20(32)11-7-17)26(44)39-21-12-13-22-23(15-21)42-27(41-22)30(33,34)31(35,36)37/h6-7,10-13,15,18-19,24H,4-5,8-9,14,16H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)(H,41,42)/t18?,19?,24-/m0/s1
InChIKeyVUEASMWUWMAHCY-MORLXBONSA-N
XLogP6.98
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.55
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[[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
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 N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
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-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyrazol-1-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528314
tert-butyl 4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123635731
tert-butyl N-[[4-[[[3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 123977593
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
benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
CID 10628744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)Nc2ccc3nc(C(F)(F)C(F)(F)F)[nH]c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is VUEASMWUWMAHCY-MORLXBONSA-N. The full InChI is InChI=1S/C31H35BrF5N5O4/c1-29(2,3)46-28(45)38-16-18-4-8-19(9-5-18)25(43)40-24(14-17-6-10-20(32)11-7-17)26(44)39-21-12-13-22-23(15-21)42-27(41-22)30(33,34)31(35,36)37/h6-7,10-13,15,18-19,24H,4-5,8-9,14,16H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)(H,41,42)/t18?,19?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 716.55 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122579620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).