methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C26H30N4O6 — CID 66938540

IUPACmethyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)Nc1ccc(-c2cnc(C(Cc3cccc(C(=O)OC)c3)NC(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C26H30N4O6/c1-26(2,3)36-25(33)30-20(14-16-7-6-8-18(13-16)23(31)34-4)22-27-15-21(29-22)17-9-11-19(12-10-17)28-24(32)35-5/h6-13,15,20H,14H2,1-5H3,(H,27,29)(H,28,32)(H,30,33)
InChIKeyUSMYCJWVOSEVLU-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.85
Rot. Bonds7

About methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 66938540) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID66938540
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)Nc1ccc(-c2cnc(C(Cc3cccc(C(=O)OC)c3)NC(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C26H30N4O6/c1-26(2,3)36-25(33)30-20(14-16-7-6-8-18(13-16)23(31)34-4)22-27-15-21(29-22)17-9-11-19(12-10-17)28-24(32)35-5/h6-13,15,20H,14H2,1-5H3,(H,27,29)(H,28,32)(H,30,33)
InChIKeyUSMYCJWVOSEVLU-UHFFFAOYSA-N
XLogP4.85
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 66938540) is methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is COC(=O)Nc1ccc(-c2cnc(C(Cc3cccc(C(=O)OC)c3)NC(=O)OC(C)(C)C)[nH]2)cc1.
What is the InChIKey of methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is USMYCJWVOSEVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-26(2,3)36-25(33)30-20(14-16-7-6-8-18(13-16)23(31)34-4)22-27-15-21(29-22)17-9-11-19(12-10-17)28-24(32)35-5/h6-13,15,20H,14H2,1-5H3,(H,27,29)(H,28,32)(H,30,33).
What are the key properties of methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 494.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 66938540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).