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

C45H56N6O12 — CID 70682394

IUPAC5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2nc[nH]c2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H39N5O7.C7H17NO5/c1-43(27-12-25(36(47)48)11-26(13-27)37(49)50)35(46)32(10-21-5-3-2-4-6-21)42-34(45)29-15-31-30(40-20-41-31)14-28(29)33(44)39-19-38-16-22-7-23(17-38)9-24(8-22)18-38;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,44)(H,40,41)(H,42,45)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1
InChIKeyKOTSZHXLMAWFTD-CEGCGHHPSA-N
MW872.97 g/mol
LogP1.55
Rot. Bonds17

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

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 70682394) has the molecular formula C45H56N6O12 and a molecular weight of 872.97 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID70682394
Molecular FormulaC45H56N6O12
Molecular Weight872.97 g/mol
Exact Mass872.40
IUPAC Name5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2nc[nH]c2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H39N5O7.C7H17NO5/c1-43(27-12-25(36(47)48)11-26(13-27)37(49)50)35(46)32(10-21-5-3-2-4-6-21)42-34(45)29-15-31-30(40-20-41-31)14-28(29)33(44)39-19-38-16-22-7-23(17-38)9-24(8-22)18-38;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,44)(H,40,41)(H,42,45)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1
InChIKeyKOTSZHXLMAWFTD-CEGCGHHPSA-N
XLogP1.55
TPSA294.97 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.97
LogP ≤ 51.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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Related Compounds

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
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CID 73333515
2-(3-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-5-carboxy-benzoylamino)-succinic acid
CID 489260
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10652140
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10770670
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10842269
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70682395
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
3-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70684473
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 70682394) is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]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-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2nc[nH]c2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is KOTSZHXLMAWFTD-CEGCGHHPSA-N. The full InChI is InChI=1S/C38H39N5O7.C7H17NO5/c1-43(27-12-25(36(47)48)11-26(13-27)37(49)50)35(46)32(10-21-5-3-2-4-6-21)42-34(45)29-15-31-30(40-20-41-31)14-28(29)33(44)39-19-38-16-22-7-23(17-38)9-24(8-22)18-38;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,44)(H,40,41)(H,42,45)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1.
What are the key properties of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 872.97 g/mol, XLogP of 1.55, 17 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-phenylpropanoyl]-methylamino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70682394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).