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

C26H30N4O6 — CID 66938539

IUPACmethyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@H](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)/t20-/m0/s1
InChIKeyUSMYCJWVOSEVLU-FQEVSTJZSA-N
MW494.55 g/mol
LogP4.85
Rot. Bonds7

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

methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 66938539) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID66938539
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@H](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)/t20-/m0/s1
InChIKeyUSMYCJWVOSEVLU-FQEVSTJZSA-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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Related Compounds

tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 58325937
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
CID 131736630
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59410544
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 66938539) is methyl 3-[(2S)-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-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is COC(=O)Nc1ccc(-c2cnc([C@H](Cc3cccc(C(=O)OC)c3)NC(=O)OC(C)(C)C)[nH]2)cc1.
What is the InChIKey of methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is USMYCJWVOSEVLU-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
methyl 3-[(2S)-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-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 66938539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).