methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate

C26H43N7O7 — CID 160923118

IUPACmethyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1.COC(=O)C(C)(C)n1cnc(N)c1
InChIInChI=1S/C18H30N4O5.C8H13N3O2/c1-8-9-12(20-16(25)27-17(2,3)4)14(23)21-13-10-22(11-19-13)18(5,6)15(24)26-7;1-8(2,7(12)13-3)11-4-6(9)10-5-11/h10-12H,8-9H2,1-7H3,(H,20,25)(H,21,23);4-5H,9H2,1-3H3
InChIKeySSHCKLULUBMDJJ-UHFFFAOYSA-N
MW565.67 g/mol
LogP2.80
Rot. Bonds9

About methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate

methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate (PubChem CID 160923118) has the molecular formula C26H43N7O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
PubChem CID160923118
Molecular FormulaC26H43N7O7
Molecular Weight565.67 g/mol
Exact Mass565.32
IUPAC Namemethyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1.COC(=O)C(C)(C)n1cnc(N)c1
InChIInChI=1S/C18H30N4O5.C8H13N3O2/c1-8-9-12(20-16(25)27-17(2,3)4)14(23)21-13-10-22(11-19-13)18(5,6)15(24)26-7;1-8(2,7(12)13-3)11-4-6(9)10-5-11/h10-12H,8-9H2,1-7H3,(H,20,25)(H,21,23);4-5H,9H2,1-3H3
InChIKeySSHCKLULUBMDJJ-UHFFFAOYSA-N
XLogP2.80
TPSA181.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate with MolForge

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Related Compounds

methyl 2-methyl-2-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]imidazol-1-yl]propanoate
CID 124565539
methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate
CID 67163051
2-amino-N-(1-pentan-3-ylimidazol-4-yl)pentanamide;tert-butyl N-[1-oxo-1-[(1-pentan-3-ylimidazol-4-yl)amino]pentan-2-yl]carbamate
CID 160565867
tert-butyl N-[4-methyl-1-[[1-(2-methyl-1-oxopropan-2-yl)imidazol-4-yl]amino]-1-oxopentan-2-yl]carbamate
CID 87293238
ethyl 2-[4-[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoylamino]imidazol-1-yl]-2-phenylacetate
CID 23593854
tert-butyl N-[1-oxo-1-[[5-[(E)-3-oxobut-1-enyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 69291730
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
2-amino-N-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 67164334
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
CID 53327840
tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-2-yl]carbamate
CID 116849888
tert-butyl N-[(2S)-1-[[5-[1-(3,3-dimethylbutylamino)ethyl]-1,3-oxazol-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 86600933
tert-butyl N-[1-(methylamino)-1-(1-methylimidazol-4-yl)pentan-2-yl]carbamate
CID 165340344

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate (CID 160923118) is methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1.COC(=O)C(C)(C)n1cnc(N)c1.
What is the InChIKey of methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate?
The InChIKey is SSHCKLULUBMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5.C8H13N3O2/c1-8-9-12(20-16(25)27-17(2,3)4)14(23)21-13-10-22(11-19-13)18(5,6)15(24)26-7;1-8(2,7(12)13-3)11-4-6(9)10-5-11/h10-12H,8-9H2,1-7H3,(H,20,25)(H,21,23);4-5H,9H2,1-3H3.
What are the key properties of methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate?
methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate has a molecular weight of 565.67 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminoimidazol-1-yl)-2-methylpropanoate;methyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]imidazol-1-yl]propanoate is sourced from PubChem (CID 160923118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).