3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate

C26H31N3O6 — CID 10254616

IUPAC3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)CN(C(=O)OC(C)(C)C)C(C(C)NC(=O)OCc2ccccc2)=N1
InChIInChI=1S/C26H31N3O6/c1-18(27-23(31)34-16-19-12-8-6-9-13-19)21-28-26(22(30)33-5,20-14-10-7-11-15-20)17-29(21)24(32)35-25(2,3)4/h6-15,18H,16-17H2,1-5H3,(H,27,31)
InChIKeyJTJGQDDZZZKALW-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.02
Rot. Bonds6

About 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate (PubChem CID 10254616) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate
PubChem CID10254616
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate
SMILESCOC(=O)C1(c2ccccc2)CN(C(=O)OC(C)(C)C)C(C(C)NC(=O)OCc2ccccc2)=N1
InChIInChI=1S/C26H31N3O6/c1-18(27-23(31)34-16-19-12-8-6-9-13-19)21-28-26(22(30)33-5,20-14-10-7-11-15-20)17-29(21)24(32)35-25(2,3)4/h6-15,18H,16-17H2,1-5H3,(H,27,31)
InChIKeyJTJGQDDZZZKALW-UHFFFAOYSA-N
XLogP4.02
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
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CID 126540083
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
CID 70255722

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate (CID 10254616) is 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate is COC(=O)C1(c2ccccc2)CN(C(=O)OC(C)(C)C)C(C(C)NC(=O)OCc2ccccc2)=N1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate?
The InChIKey is JTJGQDDZZZKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-18(27-23(31)34-16-19-12-8-6-9-13-19)21-28-26(22(30)33-5,20-14-10-7-11-15-20)17-29(21)24(32)35-25(2,3)4/h6-15,18H,16-17H2,1-5H3,(H,27,31).
What are the key properties of 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl 5-phenyl-2-[1-(phenylmethoxycarbonylamino)ethyl]-4H-imidazole-3,5-dicarboxylate is sourced from PubChem (CID 10254616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).