3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C37H54N4O9 — CID 11498527

IUPAC3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2nc(C34CCC(CC3)CC4)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H37N3O4.C7H17NO5/c34-26(31-23-3-1-2-22(13-23)27(35)36)25-24(32-28(33-25)29-7-4-18(5-8-29)6-9-29)17-37-30-14-19-10-20(15-30)12-21(11-19)16-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3,13,18-21H,4-12,14-17H2,(H,31,34)(H,32,33)(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyAPWNPSWUNBGLHZ-WZTVWXICSA-N
MW698.86 g/mol
LogP2.71
Rot. Bonds13

About 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11498527) has the molecular formula C37H54N4O9 and a molecular weight of 698.86 g/mol. Its IUPAC name is 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID11498527
Molecular FormulaC37H54N4O9
Molecular Weight698.86 g/mol
Exact Mass698.39
IUPAC Name3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2nc(C34CCC(CC3)CC4)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H37N3O4.C7H17NO5/c34-26(31-23-3-1-2-22(13-23)27(35)36)25-24(32-28(33-25)29-7-4-18(5-8-29)6-9-29)17-37-30-14-19-10-20(15-30)12-21(11-19)16-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3,13,18-21H,4-12,14-17H2,(H,31,34)(H,32,33)(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyAPWNPSWUNBGLHZ-WZTVWXICSA-N
XLogP2.71
TPSA217.49 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 52.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 11498527) is 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2nc(C34CCC(CC3)CC4)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is APWNPSWUNBGLHZ-WZTVWXICSA-N. The full InChI is InChI=1S/C30H37N3O4.C7H17NO5/c34-26(31-23-3-1-2-22(13-23)27(35)36)25-24(32-28(33-25)29-7-4-18(5-8-29)6-9-29)17-37-30-14-19-10-20(15-30)12-21(11-19)16-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3,13,18-21H,4-12,14-17H2,(H,31,34)(H,32,33)(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 698.86 g/mol, XLogP of 2.71, 13 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 11498527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).