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

C33H43N5O7 — CID 59975820

IUPACethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H43N5O7/c1-8-44-29(40)27(24-16-14-22(2)15-17-24)38-18-26(34-21-38)36-28(39)25(20-43-19-23-12-10-9-11-13-23)35-30(41)33(6,7)37-31(42)45-32(3,4)5/h9-18,21,25,27H,8,19-20H2,1-7H3,(H,35,41)(H,36,39)(H,37,42)/t25-,27?/m1/s1
InChIKeySQAWFZIWRDCHBP-CSMDKSQMSA-N
MW621.74 g/mol
LogP4.29
Rot. Bonds13

About 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

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 (PubChem CID 59975820) has the molecular formula C33H43N5O7 and a molecular weight of 621.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
PubChem CID59975820
Molecular FormulaC33H43N5O7
Molecular Weight621.74 g/mol
Exact Mass621.32
IUPAC Nameethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(C)cc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H43N5O7/c1-8-44-29(40)27(24-16-14-22(2)15-17-24)38-18-26(34-21-38)36-28(39)25(20-43-19-23-12-10-9-11-13-23)35-30(41)33(6,7)37-31(42)45-32(3,4)5/h9-18,21,25,27H,8,19-20H2,1-7H3,(H,35,41)(H,36,39)(H,37,42)/t25-,27?/m1/s1
InChIKeySQAWFZIWRDCHBP-CSMDKSQMSA-N
XLogP4.29
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(2-methylphenyl)acetate
CID 20711212
ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate
CID 23593854
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-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59975725
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-[2-methyl-1-[[1-[[1-[2-[4-(4-methylbenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20711430
tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711496
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
tert-butyl N-[1-[[1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-methylphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711426
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
benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate
CID 59103089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(c1ccc(C)cc1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is SQAWFZIWRDCHBP-CSMDKSQMSA-N. The full InChI is InChI=1S/C33H43N5O7/c1-8-44-29(40)27(24-16-14-22(2)15-17-24)38-18-26(34-21-38)36-28(39)25(20-43-19-23-12-10-9-11-13-23)35-30(41)33(6,7)37-31(42)45-32(3,4)5/h9-18,21,25,27H,8,19-20H2,1-7H3,(H,35,41)(H,36,39)(H,37,42)/t25-,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 621.74 g/mol, XLogP of 4.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59975820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).