2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride

C30H37Cl2F3N6O4 — CID 162321735

IUPAC2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2C(F)(F)F)cn1.Cl.Cl
InChIInChI=1S/C30H35F3N6O4.2ClH/c1-29(2,34)28(42)36-23(18-43-17-20-10-4-3-5-11-20)26(40)37-24-16-39(19-35-24)25(27(41)38-14-8-9-15-38)21-12-6-7-13-22(21)30(31,32)33;;/h3-7,10-13,16,19,23,25H,8-9,14-15,17-18,34H2,1-2H3,(H,36,42)(H,37,40);2*1H/t23-,25?;;/m1../s1
InChIKeyYGKFCRGDLYLXEG-NDOJHUSZSA-N
MW673.56 g/mol
LogP4.33
Rot. Bonds11

About 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride

2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride (PubChem CID 162321735) has the molecular formula C30H37Cl2F3N6O4 and a molecular weight of 673.56 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
PubChem CID162321735
Molecular FormulaC30H37Cl2F3N6O4
Molecular Weight673.56 g/mol
Exact Mass672.22
IUPAC Name2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2C(F)(F)F)cn1.Cl.Cl
InChIInChI=1S/C30H35F3N6O4.2ClH/c1-29(2,34)28(42)36-23(18-43-17-20-10-4-3-5-11-20)26(40)37-24-16-39(19-35-24)25(27(41)38-14-8-9-15-38)21-12-6-7-13-22(21)30(31,32)33;;/h3-7,10-13,16,19,23,25H,8-9,14-15,17-18,34H2,1-2H3,(H,36,42)(H,37,40);2*1H/t23-,25?;;/m1../s1
InChIKeyYGKFCRGDLYLXEG-NDOJHUSZSA-N
XLogP4.33
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.56
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-1-imidazol-1-yl-3-phenylmethoxy-2-(tritylamino)propan-1-one
CID 11123769
N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 16668733
2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide
CID 9849290
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
2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide
CID 11756146
(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-[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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride?
The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride (CID 162321735) is 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2C(F)(F)F)cn1.Cl.Cl.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride?
The InChIKey is YGKFCRGDLYLXEG-NDOJHUSZSA-N. The full InChI is InChI=1S/C30H35F3N6O4.2ClH/c1-29(2,34)28(42)36-23(18-43-17-20-10-4-3-5-11-20)26(40)37-24-16-39(19-35-24)25(27(41)38-14-8-9-15-38)21-12-6-7-13-22(21)30(31,32)33;;/h3-7,10-13,16,19,23,25H,8-9,14-15,17-18,34H2,1-2H3,(H,36,42)(H,37,40);2*1H/t23-,25?;;/m1../s1.
What are the key properties of 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride?
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride has a molecular weight of 673.56 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 162321735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).