ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate

C27H39N5O6 — CID 23593854

IUPACethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate
SMILESCCCC(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)Nc1cn(C(C(=O)OCC)c2ccccc2)cn1
InChIInChI=1S/C27H39N5O6/c1-8-13-19(29-24(35)27(6,7)31-25(36)38-26(3,4)5)22(33)30-20-16-32(17-28-20)21(23(34)37-9-2)18-14-11-10-12-15-18/h10-12,14-17,19,21H,8-9,13H2,1-7H3,(H,29,35)(H,30,33)(H,31,36)
InChIKeyHGSMFKKSBDXUQQ-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.56
Rot. Bonds11

About ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate

ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate (PubChem CID 23593854) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate
PubChem CID23593854
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC Nameethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate
SMILESCCCC(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)Nc1cn(C(C(=O)OCC)c2ccccc2)cn1
InChIInChI=1S/C27H39N5O6/c1-8-13-19(29-24(35)27(6,7)31-25(36)38-26(3,4)5)22(33)30-20-16-32(17-28-20)21(23(34)37-9-2)18-14-11-10-12-15-18/h10-12,14-17,19,21H,8-9,13H2,1-7H3,(H,29,35)(H,30,33)(H,31,36)
InChIKeyHGSMFKKSBDXUQQ-UHFFFAOYSA-N
XLogP3.56
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 59975894
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-(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
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
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-[[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22252894
tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59975917
tert-butyl N-[1-[[(2R)-1-[[1-[2-(4-butanoyl-4-phenylpiperidin-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 59976025
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate (CID 23593854) is ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate is CCCC(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)Nc1cn(C(C(=O)OCC)c2ccccc2)cn1.
What is the InChIKey of ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate?
The InChIKey is HGSMFKKSBDXUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-8-13-19(29-24(35)27(6,7)31-25(36)38-26(3,4)5)22(33)30-20-16-32(17-28-20)21(23(34)37-9-2)18-14-11-10-12-15-18/h10-12,14-17,19,21H,8-9,13H2,1-7H3,(H,29,35)(H,30,33)(H,31,36).
What are the key properties of ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate?
ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate has a molecular weight of 529.64 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate is sourced from PubChem (CID 23593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).