4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide

C30H31N3O6 — CID 70504081

IUPAC4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]cnc1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H31N3O6/c31-28(34)25-29(33-20-32-25)39-30-27(37-18-23-14-8-3-9-15-23)26(36-17-22-12-6-2-7-13-22)24(38-30)19-35-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,31,34)(H,32,33)/t24-,26-,27+,30+/m1/s1
InChIKeyLCOQUEKHTSJWBR-RUFVNJLVSA-N
MW529.59 g/mol
LogP4.00
Rot. Bonds13

About 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide

4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide (PubChem CID 70504081) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide
PubChem CID70504081
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]cnc1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H31N3O6/c31-28(34)25-29(33-20-32-25)39-30-27(37-18-23-14-8-3-9-15-23)26(36-17-22-12-6-2-7-13-22)24(38-30)19-35-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,31,34)(H,32,33)/t24-,26-,27+,30+/m1/s1
InChIKeyLCOQUEKHTSJWBR-RUFVNJLVSA-N
XLogP4.00
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664806
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-1-en-2-yloxyoxane
CID 11330690
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide?
The IUPAC name of 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide (CID 70504081) is 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide is NC(=O)c1[nH]cnc1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide?
The InChIKey is LCOQUEKHTSJWBR-RUFVNJLVSA-N. The full InChI is InChI=1S/C30H31N3O6/c31-28(34)25-29(33-20-32-25)39-30-27(37-18-23-14-8-3-9-15-23)26(36-17-22-12-6-2-7-13-22)24(38-30)19-35-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,31,34)(H,32,33)/t24-,26-,27+,30+/m1/s1.
What are the key properties of 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide?
4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70504081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).