(2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid

C44H57N9O11 — CID 177292807

About (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid (PubChem CID 177292807) has the molecular formula C44H57N9O11 and a molecular weight of 887.99 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid
• PubChem CID: 177292807
• Molecular Formula: C44H57N9O11
• Molecular Weight: 887.99 g/mol
• Exact Mass: 887.42
• IUPAC Name: (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid
• SMILES: Cc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](O[C@@H]3CCCC[C@H]3NC(=O)Cn3cc(-c4ccccc4)nn3)(C(=O)O)C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O
• InChI: InChI=1S/C44H57N9O11/c1-25-17-29(18-26(2)39(25)58)42(60)45-20-34(55)40(59)41-38(47-37(57)24-53-22-32(49-51-53)28-13-7-4-8-14-28)33(54)19-44(64-41,43(61)62)63-35-16-10-9-15-30(35)46-36(56)23-52-21-31(48-50-52)27-11-5-3-6-12-27/h3,5-6,11-12,17-18,21-22,28,30,33-35,38,40-41,54-55,58-59H,4,7-10,13-16,19-20,23-24H2,1-2H3,(H,45,60)(H,46,56)(H,47,57)(H,61,62)/t30-,33+,34-,35-,38-,40-,41-,44-/m1/s1
• InChIKey: BITYAXHHIHDHFU-JXLOUEDUSA-N
• XLogP: 1.62
• TPSA: 285.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid (CID 177292807) is (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-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(-c4ccccc4)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)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?

The InChIKey is BITYAXHHIHDHFU-JXLOUEDUSA-N. The full InChI is InChI=1S/C44H57N9O11/c1-25-17-29(18-26(2)39(25)58)42(60)45-20-34(55)40(59)41-38(47-37(57)24-53-22-32(49-51-53)28-13-7-4-8-14-28)33(54)19-44(64-41,43(61)62)63-35-16-10-9-15-30(35)46-36(56)23-52-21-31(48-50-52)27-11-5-3-6-12-27/h3,5-6,11-12,17-18,21-22,28,30,33-35,38,40-41,54-55,58-59H,4,7-10,13-16,19-20,23-24H2,1-2H3,(H,45,60)(H,46,56)(H,47,57)(H,61,62)/t30-,33+,34-,35-,38-,40-,41-,44-/m1/s1.

What are the key properties of (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid has a molecular weight of 887.99 g/mol, XLogP of 1.62, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 177292807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).