tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C33H40F4N6O6 — CID 20711495

IUPACtert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN(C)C(=O)C(c1ccc(C(F)(F)F)cc1F)n1cnc(NC(=O)C(COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H40F4N6O6/c1-31(2,3)49-30(47)41-32(4,5)29(46)39-24(18-48-17-20-11-9-8-10-12-20)27(44)40-25-16-43(19-38-25)26(28(45)42(6)7)22-14-13-21(15-23(22)34)33(35,36)37/h8-16,19,24,26H,17-18H2,1-7H3,(H,39,46)(H,40,44)(H,41,47)
InChIKeyHIZRUGFMPYWJNO-UHFFFAOYSA-N
MW692.71 g/mol
LogP4.66
Rot. Bonds12

About tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 20711495) has the molecular formula C33H40F4N6O6 and a molecular weight of 692.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID20711495
Molecular FormulaC33H40F4N6O6
Molecular Weight692.71 g/mol
Exact Mass692.29
IUPAC Nametert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN(C)C(=O)C(c1ccc(C(F)(F)F)cc1F)n1cnc(NC(=O)C(COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H40F4N6O6/c1-31(2,3)49-30(47)41-32(4,5)29(46)39-24(18-48-17-20-11-9-8-10-12-20)27(44)40-25-16-43(19-38-25)26(28(45)42(6)7)22-14-13-21(15-23(22)34)33(35,36)37/h8-16,19,24,26H,17-18H2,1-7H3,(H,39,46)(H,40,44)(H,41,47)
InChIKeyHIZRUGFMPYWJNO-UHFFFAOYSA-N
XLogP4.66
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.71
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 16668733
N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
CID 20710746
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 20710830
2-[2-Fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
CID 20710844
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 20710848
2-(3,4-Difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
CID 20710849
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 20710853
2-[4-[[2-[[2-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 20710860
2-amino-N-[3-[(4-fluorophenyl)methoxy]-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 20710937
2-amino-N-[1-[[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710944
2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710945
2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 20711495) is tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN(C)C(=O)C(c1ccc(C(F)(F)F)cc1F)n1cnc(NC(=O)C(COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is HIZRUGFMPYWJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N6O6/c1-31(2,3)49-30(47)41-32(4,5)29(46)39-24(18-48-17-20-11-9-8-10-12-20)27(44)40-25-16-43(19-38-25)26(28(45)42(6)7)22-14-13-21(15-23(22)34)33(35,36)37/h8-16,19,24,26H,17-18H2,1-7H3,(H,39,46)(H,40,44)(H,41,47).
What are the key properties of tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 692.71 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20711495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).