tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate

C35H43F3N6O6 — CID 59102972

IUPACtert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C35H43F3N6O6/c1-33(2,3)50-32(48)42-34(4,5)31(47)40-26(21-49-20-23-13-7-6-8-14-23)29(45)41-27-19-44(22-39-27)28(30(46)43-17-11-12-18-43)24-15-9-10-16-25(24)35(36,37)38/h6-10,13-16,19,22,26,28H,11-12,17-18,20-21H2,1-5H3,(H,40,47)(H,41,45)(H,42,48)/t26-,28?/m1/s1
InChIKeyRVXIESQUJLRBHQ-HSLSYKTRSA-N
MW700.76 g/mol
LogP5.06
Rot. Bonds12

About tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59102972) has the molecular formula C35H43F3N6O6 and a molecular weight of 700.76 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
PubChem CID59102972
Molecular FormulaC35H43F3N6O6
Molecular Weight700.76 g/mol
Exact Mass700.32
IUPAC Nametert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C35H43F3N6O6/c1-33(2,3)50-32(48)42-34(4,5)31(47)40-26(21-49-20-23-13-7-6-8-14-23)29(45)41-27-19-44(22-39-27)28(30(46)43-17-11-12-18-43)24-15-9-10-16-25(24)35(36,37)38/h6-10,13-16,19,22,26,28H,11-12,17-18,20-21H2,1-5H3,(H,40,47)(H,41,45)(H,42,48)/t26-,28?/m1/s1
InChIKeyRVXIESQUJLRBHQ-HSLSYKTRSA-N
XLogP5.06
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

2-(3,4-difluorophenyl)-N-methyl-2-(2-methylimidazol-1-yl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)acetamide
CID 10368482
(2R)-3,3,3-trifluoro-2-methoxy-N-[(16R)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide
CID 18665078
(2R)-3,3,3-trifluoro-2-methoxy-N-[(16S)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl]-2-phenylpropanamide
CID 18665079
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-[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate (CID 59102972) is tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is RVXIESQUJLRBHQ-HSLSYKTRSA-N. The full InChI is InChI=1S/C35H43F3N6O6/c1-33(2,3)50-32(48)42-34(4,5)31(47)40-26(21-49-20-23-13-7-6-8-14-23)29(45)41-27-19-44(22-39-27)28(30(46)43-17-11-12-18-43)24-15-9-10-16-25(24)35(36,37)38/h6-10,13-16,19,22,26,28H,11-12,17-18,20-21H2,1-5H3,(H,40,47)(H,41,45)(H,42,48)/t26-,28?/m1/s1.
What are the key properties of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 700.76 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59102972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).