tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C44H52F2N8O6 — CID 131750069

IUPACtert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc(C(=O)NC2CCCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)F)n3)cc2)cc1
InChIInChI=1S/C44H52F2N8O6/c1-25-22-31(40(56)50-34-6-5-21-47-41(34)57)17-20-33(25)28-11-7-26(8-12-28)23-35(42(58)49-32-18-15-29(16-19-32)37-52-38(36(45)46)54-53-37)51-39(55)30-13-9-27(10-14-30)24-48-43(59)60-44(2,3)4/h7-8,11-12,15-20,22,27,30,34-36H,5-6,9-10,13-14,21,23-24H2,1-4H3,(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,55)(H,52,53,54)/t27?,30?,34?,35-/m0/s1
InChIKeyZQNMTUYXCOZINV-MGPJOLABSA-N
MW826.95 g/mol
LogP6.39
Rot. Bonds13

About tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 131750069) has the molecular formula C44H52F2N8O6 and a molecular weight of 826.95 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID131750069
Molecular FormulaC44H52F2N8O6
Molecular Weight826.95 g/mol
Exact Mass826.40
IUPAC Nametert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCc1cc(C(=O)NC2CCCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)F)n3)cc2)cc1
InChIInChI=1S/C44H52F2N8O6/c1-25-22-31(40(56)50-34-6-5-21-47-41(34)57)17-20-33(25)28-11-7-26(8-12-28)23-35(42(58)49-32-18-15-29(16-19-32)37-52-38(36(45)46)54-53-37)51-39(55)30-13-9-27(10-14-30)24-48-43(59)60-44(2,3)4/h7-8,11-12,15-20,22,27,30,34-36H,5-6,9-10,13-14,21,23-24H2,1-4H3,(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,55)(H,52,53,54)/t27?,30?,34?,35-/m0/s1
InChIKeyZQNMTUYXCOZINV-MGPJOLABSA-N
XLogP6.39
TPSA196.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.95
LogP ≤ 56.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride
CID 122528093
3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122528190
(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
CID 122528614
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
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
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528313
tert-butyl N-[[4-[[3-[4-[5-[(4-hydroxycyclohexyl)carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123527034
4-[2-fluoro-4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methylbenzoic acid
CID 122528249
tert-butyl N-[[4-[[(2S)-3-[4-[4-[3-(diethylamino)propylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750055
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
CID 123570713
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123348288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 131750069) is tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1cc(C(=O)NC2CCCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)F)n3)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is ZQNMTUYXCOZINV-MGPJOLABSA-N. The full InChI is InChI=1S/C44H52F2N8O6/c1-25-22-31(40(56)50-34-6-5-21-47-41(34)57)17-20-33(25)28-11-7-26(8-12-28)23-35(42(58)49-32-18-15-29(16-19-32)37-52-38(36(45)46)54-53-37)51-39(55)30-13-9-27(10-14-30)24-48-43(59)60-44(2,3)4/h7-8,11-12,15-20,22,27,30,34-36H,5-6,9-10,13-14,21,23-24H2,1-4H3,(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,55)(H,52,53,54)/t27?,30?,34?,35-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 826.95 g/mol, XLogP of 6.39, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 131750069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).