5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C36H46N4O10 — CID 70692933

IUPAC5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic 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)c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C29H29N3O5.C7H17NO5/c33-26(30-22-10-20(27(34)35)9-21(11-22)28(36)37)24-23(31-25(32-24)19-4-2-1-3-5-19)15-29-12-16-6-17(13-29)8-18(7-16)14-29;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,16-18H,6-8,12-15H2,(H,30,33)(H,31,32)(H,34,35)(H,36,37);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyGCRRWQHFOIIPRF-WZTVWXICSA-N
MW694.78 g/mol
LogP2.13
Rot. Bonds13

About 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 70692933) has the molecular formula C36H46N4O10 and a molecular weight of 694.78 g/mol. Its IUPAC name is 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID70692933
Molecular FormulaC36H46N4O10
Molecular Weight694.78 g/mol
Exact Mass694.32
IUPAC Name5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic 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)c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C29H29N3O5.C7H17NO5/c33-26(30-22-10-20(27(34)35)9-21(11-22)28(36)37)24-23(31-25(32-24)19-4-2-1-3-5-19)15-29-12-16-6-17(13-29)8-18(7-16)14-29;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,16-18H,6-8,12-15H2,(H,30,33)(H,31,32)(H,34,35)(H,36,37);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyGCRRWQHFOIIPRF-WZTVWXICSA-N
XLogP2.13
TPSA245.56 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.78
LogP ≤ 52.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 70692933) is 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic 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)c1cc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is GCRRWQHFOIIPRF-WZTVWXICSA-N. The full InChI is InChI=1S/C29H29N3O5.C7H17NO5/c33-26(30-22-10-20(27(34)35)9-21(11-22)28(36)37)24-23(31-25(32-24)19-4-2-1-3-5-19)15-29-12-16-6-17(13-29)8-18(7-16)14-29;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,16-18H,6-8,12-15H2,(H,30,33)(H,31,32)(H,34,35)(H,36,37);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 694.78 g/mol, XLogP of 2.13, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-adamantylmethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70692933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).