5-[[5-[2-(1-adamantyl)ethyl]-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

C37H48N4O10 — CID 70682396

IUPAC5-[[5-[2-(1-adamantyl)ethyl]-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]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C30H31N3O5.C7H17NO5/c34-27(31-23-12-21(28(35)36)11-22(13-23)29(37)38)25-24(32-26(33-25)20-4-2-1-3-5-20)6-7-30-14-17-8-18(15-30)10-19(9-17)16-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,11-13,17-19H,6-10,14-16H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLSIKXGBFSKIYBP-WZTVWXICSA-N
MW708.81 g/mol
LogP2.52
Rot. Bonds14

About 5-[[5-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 70682396) has the molecular formula C37H48N4O10 and a molecular weight of 708.81 g/mol. Its IUPAC name is 5-[[5-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 CID70682396
Molecular FormulaC37H48N4O10
Molecular Weight708.81 g/mol
Exact Mass708.34
IUPAC Name5-[[5-[2-(1-adamantyl)ethyl]-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]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C30H31N3O5.C7H17NO5/c34-27(31-23-12-21(28(35)36)11-22(13-23)29(37)38)25-24(32-26(33-25)20-4-2-1-3-5-20)6-7-30-14-17-8-18(15-30)10-19(9-17)16-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,11-13,17-19H,6-10,14-16H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLSIKXGBFSKIYBP-WZTVWXICSA-N
XLogP2.52
TPSA245.56 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 52.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 70682396) is 5-[[5-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[5-[2-(1-adamantyl)ethyl]-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 LSIKXGBFSKIYBP-WZTVWXICSA-N. The full InChI is InChI=1S/C30H31N3O5.C7H17NO5/c34-27(31-23-12-21(28(35)36)11-22(13-23)29(37)38)25-24(32-26(33-25)20-4-2-1-3-5-20)6-7-30-14-17-8-18(15-30)10-19(9-17)16-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,11-13,17-19H,6-10,14-16H2,(H,31,34)(H,32,33)(H,35,36)(H,37,38);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 5-[[5-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 708.81 g/mol, XLogP of 2.52, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(1-adamantyl)ethyl]-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 70682396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).