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

C35H45N5O10 — CID 70690795

IUPAC5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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(-c3ccc4[nH]ccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C28H28N4O5.C7H17NO5/c33-26(30-21-14-19(27(34)35)13-20(15-21)28(36)37)24-23(11-16-5-3-1-2-4-6-16)31-25(32-24)18-7-8-22-17(12-18)9-10-29-22;1-8-2-4(10)6(12)7(13)5(11)3-9/h7-10,12-16,29H,1-6,11H2,(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
InChIKeyVRBQQQRJMPMDEX-WZTVWXICSA-N
MW695.77 g/mol
LogP2.36
Rot. Bonds13

About 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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 70690795) has the molecular formula C35H45N5O10 and a molecular weight of 695.77 g/mol. Its IUPAC name is 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID70690795
Molecular FormulaC35H45N5O10
Molecular Weight695.77 g/mol
Exact Mass695.32
IUPAC Name5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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(-c3ccc4[nH]ccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C28H28N4O5.C7H17NO5/c33-26(30-21-14-19(27(34)35)13-20(15-21)28(36)37)24-23(11-16-5-3-1-2-4-6-16)31-25(32-24)18-7-8-22-17(12-18)9-10-29-22;1-8-2-4(10)6(12)7(13)5(11)3-9/h7-10,12-16,29H,1-6,11H2,(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
InChIKeyVRBQQQRJMPMDEX-WZTVWXICSA-N
XLogP2.36
TPSA261.35 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 52.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic 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 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 70690795) is 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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(-c3ccc4[nH]ccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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 VRBQQQRJMPMDEX-WZTVWXICSA-N. The full InChI is InChI=1S/C28H28N4O5.C7H17NO5/c33-26(30-21-14-19(27(34)35)13-20(15-21)28(36)37)24-23(11-16-5-3-1-2-4-6-16)31-25(32-24)18-7-8-22-17(12-18)9-10-29-22;1-8-2-4(10)6(12)7(13)5(11)3-9/h7-10,12-16,29H,1-6,11H2,(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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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 695.77 g/mol, XLogP of 2.36, 13 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-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 70690795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).