methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate

C29H29N3O4 — CID 91758252

IUPACmethyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C29H29N3O4/c1-21-26(28(33)35-2)31-27(32(21)19-23-14-8-4-9-15-23)25(18-22-12-6-3-7-13-22)30-29(34)36-20-24-16-10-5-11-17-24/h3-17,25H,18-20H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyWGCRCXYSKIVYEL-VWLOTQADSA-N
MW483.57 g/mol
LogP5.24
Rot. Bonds9

About methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate

methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate (PubChem CID 91758252) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
PubChem CID91758252
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namemethyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C29H29N3O4/c1-21-26(28(33)35-2)31-27(32(21)19-23-14-8-4-9-15-23)25(18-22-12-6-3-7-13-22)30-29(34)36-20-24-16-10-5-11-17-24/h3-17,25H,18-20H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyWGCRCXYSKIVYEL-VWLOTQADSA-N
XLogP5.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
CID 91758250
methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
CID 10767974
methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
CID 122439526
benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate
CID 144870794
1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
CID 101190216
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate (CID 91758252) is methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate is COC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate?
The InChIKey is WGCRCXYSKIVYEL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-21-26(28(33)35-2)31-27(32(21)19-23-14-8-4-9-15-23)25(18-22-12-6-3-7-13-22)30-29(34)36-20-24-16-10-5-11-17-24/h3-17,25H,18-20H2,1-2H3,(H,30,34)/t25-/m0/s1.
What are the key properties of methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate?
methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 91758252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).