[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate

C34H42N4O7 — CID 59103154

IUPAC[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccccc2C1n1cnc(NC(=O)C(COCc2ccccc2)CC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H42N4O7/c1-22(39)44-27-16-24-14-10-11-15-26(24)30(27)38-18-29(35-21-38)36-31(41)25(20-43-19-23-12-8-7-9-13-23)17-28(40)34(5,6)37-32(42)45-33(2,3)4/h7-15,18,21,25,27,30H,16-17,19-20H2,1-6H3,(H,36,41)(H,37,42)/t25?,27-,30?/m1/s1
InChIKeyKWWGSBVUIRBQJI-PGZNCVQKSA-N
MW618.73 g/mol
LogP4.99
Rot. Bonds12

About [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate

[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 59103154) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID59103154
Molecular FormulaC34H42N4O7
Molecular Weight618.73 g/mol
Exact Mass618.31
IUPAC Name[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccccc2C1n1cnc(NC(=O)C(COCc2ccccc2)CC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H42N4O7/c1-22(39)44-27-16-24-14-10-11-15-26(24)30(27)38-18-29(35-21-38)36-31(41)25(20-43-19-23-12-8-7-9-13-23)17-28(40)34(5,6)37-32(42)45-33(2,3)4/h7-15,18,21,25,27,30H,16-17,19-20H2,1-6H3,(H,36,41)(H,37,42)/t25?,27-,30?/m1/s1
InChIKeyKWWGSBVUIRBQJI-PGZNCVQKSA-N
XLogP4.99
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976034
ethyl 2-(4-ethoxyphenyl)-2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetate;methane
CID 159206410
2-amino-N-[(2R)-1-[[1-(2,3-dihydro-1H-inden-1-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59975854
2-amino-N-[1-[[1-(2,3-dihydro-1H-inden-1-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20711102
methane;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 157281718
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59975992
tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 58583607
methyl 1-[2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 20711275
ethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
CID 59975820
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59976136
tert-butyl N-[1-[[1-[[1-[2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711353
tert-butyl N-[1-[[(2R)-1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976024

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate (CID 59103154) is [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)O[C@@H]1Cc2ccccc2C1n1cnc(NC(=O)C(COCc2ccccc2)CC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is KWWGSBVUIRBQJI-PGZNCVQKSA-N. The full InChI is InChI=1S/C34H42N4O7/c1-22(39)44-27-16-24-14-10-11-15-26(24)30(27)38-18-29(35-21-38)36-31(41)25(20-43-19-23-12-8-7-9-13-23)17-28(40)34(5,6)37-32(42)45-33(2,3)4/h7-15,18,21,25,27,30H,16-17,19-20H2,1-6H3,(H,36,41)(H,37,42)/t25?,27-,30?/m1/s1.
What are the key properties of [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate?
[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 618.73 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 59103154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).