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

C44H54N6O12 — CID 70682395

IUPAC5-[[(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
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C37H37N5O7.C7H17NO5/c43-32(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)33(44)42-31(9-20-4-2-1-3-5-20)34(45)41-26-11-24(35(46)47)10-25(12-26)36(48)49;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,43)(H,39,40)(H,41,45)(H,42,44)(H,46,47)(H,48,49);4-13H,2-3H2,1H3/t21?,22?,23?,31-,37?;4-,5+,6+,7+/m00/s1
InChIKeyXABZXWBTEJHOJK-BSYNSWBDSA-N
MW858.95 g/mol
LogP1.53
Rot. Bonds17

About 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

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 (PubChem CID 70682395) has the molecular formula C44H54N6O12 and a molecular weight of 858.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID70682395
Molecular FormulaC44H54N6O12
Molecular Weight858.95 g/mol
Exact Mass858.38
IUPAC Name5-[[(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
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C37H37N5O7.C7H17NO5/c43-32(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)33(44)42-31(9-20-4-2-1-3-5-20)34(45)41-26-11-24(35(46)47)10-25(12-26)36(48)49;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,43)(H,39,40)(H,41,45)(H,42,44)(H,46,47)(H,48,49);4-13H,2-3H2,1H3/t21?,22?,23?,31-,37?;4-,5+,6+,7+/m00/s1
InChIKeyXABZXWBTEJHOJK-BSYNSWBDSA-N
XLogP1.53
TPSA303.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.95
LogP ≤ 51.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is XABZXWBTEJHOJK-BSYNSWBDSA-N. The full InChI is InChI=1S/C37H37N5O7.C7H17NO5/c43-32(38-18-37-15-21-6-22(16-37)8-23(7-21)17-37)27-13-29-30(40-19-39-29)14-28(27)33(44)42-31(9-20-4-2-1-3-5-20)34(45)41-26-11-24(35(46)47)10-25(12-26)36(48)49;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,10-14,19,21-23,31H,6-9,15-18H2,(H,38,43)(H,39,40)(H,41,45)(H,42,44)(H,46,47)(H,48,49);4-13H,2-3H2,1H3/t21?,22?,23?,31-,37?;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]amino]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]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 858.95 g/mol, XLogP of 1.53, 17 rotatable bonds, 12 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]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70682395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).