(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C47H59N11O12 — CID 177292809

IUPAC(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
SMILESCc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3CCCC[C@H]3NC(=O)Cn3cc(CNC(=O)c4cccc(C#N)c4)nn3)(C(=O)O)C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O
InChIInChI=1S/C47H59N11O12/c1-26-15-31(16-27(2)41(26)63)45(66)50-21-36(60)42(64)43-40(52-39(62)25-58-23-34(54-56-58)29-10-4-3-5-11-29)35(59)18-47(70-43,46(67)68)69-37-14-7-6-13-33(37)51-38(61)24-57-22-32(53-55-57)20-49-44(65)30-12-8-9-28(17-30)19-48/h8-9,12,15-17,22-23,29,33,35-37,40,42-43,59-60,63-64H,3-7,10-11,13-14,18,20-21,24-25H2,1-2H3,(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,67,68)/t33-,35+,36-,37-,40-,42-,43-,47-/m1/s1
InChIKeyPJVQWHMWUHIRTJ-OEQQHUKGSA-N
MW970.05 g/mol
LogP0.75
Rot. Bonds18

About (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 177292809) has the molecular formula C47H59N11O12 and a molecular weight of 970.05 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
PubChem CID177292809
Molecular FormulaC47H59N11O12
Molecular Weight970.05 g/mol
Exact Mass969.43
IUPAC Name(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
SMILESCc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3CCCC[C@H]3NC(=O)Cn3cc(CNC(=O)c4cccc(C#N)c4)nn3)(C(=O)O)C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O
InChIInChI=1S/C47H59N11O12/c1-26-15-31(16-27(2)41(26)63)45(66)50-21-36(60)42(64)43-40(52-39(62)25-58-23-34(54-56-58)29-10-4-3-5-11-29)35(59)18-47(70-43,46(67)68)69-37-14-7-6-13-33(37)51-38(61)24-57-22-32(53-55-57)20-49-44(65)30-12-8-9-28(17-30)19-48/h8-9,12,15-17,22-23,29,33,35-37,40,42-43,59-60,63-64H,3-7,10-11,13-14,18,20-21,24-25H2,1-2H3,(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,67,68)/t33-,35+,36-,37-,40-,42-,43-,47-/m1/s1
InChIKeyPJVQWHMWUHIRTJ-OEQQHUKGSA-N
XLogP0.75
TPSA338.29 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.05
LogP ≤ 50.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 177292809) is (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is Cc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3CCCC[C@H]3NC(=O)Cn3cc(CNC(=O)c4cccc(C#N)c4)nn3)(C(=O)O)C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O.
What is the InChIKey of (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is PJVQWHMWUHIRTJ-OEQQHUKGSA-N. The full InChI is InChI=1S/C47H59N11O12/c1-26-15-31(16-27(2)41(26)63)45(66)50-21-36(60)42(64)43-40(52-39(62)25-58-23-34(54-56-58)29-10-4-3-5-11-29)35(59)18-47(70-43,46(67)68)69-37-14-7-6-13-33(37)51-38(61)24-57-22-32(53-55-57)20-49-44(65)30-12-8-9-28(17-30)19-48/h8-9,12,15-17,22-23,29,33,35-37,40,42-43,59-60,63-64H,3-7,10-11,13-14,18,20-21,24-25H2,1-2H3,(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,67,68)/t33-,35+,36-,37-,40-,42-,43-,47-/m1/s1.
What are the key properties of (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 970.05 g/mol, XLogP of 0.75, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177292809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).