(2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid

C47H64N8O14 — CID 170616126

IUPAC(2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid
SMILESCNC(=O)c1cccc(COC(=O)N(C)CC(=O)NC2CCCCC2O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)Cn3cc(C4CCCCC4)nn3)C([C@H](O)[C@H](O)CNC(=O)c3cc(C)c(O)c(C)c3)O2)c1
InChIInChI=1S/C47H64N8O14/c1-26-17-31(18-27(2)40(26)60)44(63)49-21-35(57)41(61)42-39(51-38(59)24-55-22-33(52-53-55)29-12-6-5-7-13-29)34(56)20-47(69-42,45(64)65)68-36-16-9-8-15-32(36)50-37(58)23-54(4)46(66)67-25-28-11-10-14-30(19-28)43(62)48-3/h10-11,14,17-19,22,29,32,34-36,39,41-42,56-57,60-61H,5-9,12-13,15-16,20-21,23-25H2,1-4H3,(H,48,62)(H,49,63)(H,50,58)(H,51,59)(H,64,65)/t32?,34-,35+,36?,39+,41+,42?,47+/m0/s1
InChIKeyJAKMLHUVBGYSCK-VDGPRGLTSA-N
MW965.07 g/mol
LogP1.29
Rot. Bonds18

About (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid

(2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid (PubChem CID 170616126) has the molecular formula C47H64N8O14 and a molecular weight of 965.07 g/mol. Its IUPAC name is (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid
PubChem CID170616126
Molecular FormulaC47H64N8O14
Molecular Weight965.07 g/mol
Exact Mass964.45
IUPAC Name(2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid
SMILESCNC(=O)c1cccc(COC(=O)N(C)CC(=O)NC2CCCCC2O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)Cn3cc(C4CCCCC4)nn3)C([C@H](O)[C@H](O)CNC(=O)c3cc(C)c(O)c(C)c3)O2)c1
InChIInChI=1S/C47H64N8O14/c1-26-17-31(18-27(2)40(26)60)44(63)49-21-35(57)41(61)42-39(51-38(59)24-55-22-33(52-53-55)29-12-6-5-7-13-29)34(56)20-47(69-42,45(64)65)68-36-16-9-8-15-32(36)50-37(58)23-54(4)46(66)67-25-28-11-10-14-30(19-28)43(62)48-3/h10-11,14,17-19,22,29,32,34-36,39,41-42,56-57,60-61H,5-9,12-13,15-16,20-21,23-25H2,1-4H3,(H,48,62)(H,49,63)(H,50,58)(H,51,59)(H,64,65)/t32?,34-,35+,36?,39+,41+,42?,47+/m0/s1
InChIKeyJAKMLHUVBGYSCK-VDGPRGLTSA-N
XLogP1.29
TPSA313.33 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.07
LogP ≤ 51.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(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
(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
(2R,4S,6R)-5-[[2-[4-[4-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[[4-[1-[2-[[(2R,3R,4S,6R)-6-carboxy-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-phenylmethoxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[3-[2-[2-[3-[[4-[1-[2-[[(4S,6S)-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-phenylmethoxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylic acid
CID 177292911
(2R,4S,5R,6R)-5-[[2-[4-[4-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[[4-[1-[2-[[(2R,4S,6R)-6-carboxy-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-phenylmethoxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[3-[2-[2-[3-[[4-[1-[2-[[(1S,3S,4S,6S)-1-carboxy-1,3,6,7-tetrahydroxy-8-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-1-phenylmethoxyoctan-4-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]pyrazol-1-yl]acetyl]amino]-6-[(1R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylic acid
CID 177292825
methyl (4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxyoxane-2-carboxylate
CID 177292896
methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
CID 176889558
(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid
CID 176889520
(2R,4S,6R)-5-[[2-[4-[4-[3-[2-[2-[3-[[7-(2-azidoethoxy)-4-[3-[3-[2-[2-[3-[[4-[1-[2-[[(2R,3R,4S,6R)-6-carboxy-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-[2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-4-[3-[3-[2-[2-[3-[[4-[1-[2-[[(2R,4S,6R)-6-carboxy-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-[2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-6-oxoheptanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxane-2-carboxylic acid
CID 177292922
cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide
CID 170616184
(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 177292772
(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
CID 52938598
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid (CID 170616126) is (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid is CNC(=O)c1cccc(COC(=O)N(C)CC(=O)NC2CCCCC2O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)Cn3cc(C4CCCCC4)nn3)C([C@H](O)[C@H](O)CNC(=O)c3cc(C)c(O)c(C)c3)O2)c1.
What is the InChIKey of (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?
The InChIKey is JAKMLHUVBGYSCK-VDGPRGLTSA-N. The full InChI is InChI=1S/C47H64N8O14/c1-26-17-31(18-27(2)40(26)60)44(63)49-21-35(57)41(61)42-39(51-38(59)24-55-22-33(52-53-55)29-12-6-5-7-13-29)34(56)20-47(69-42,45(64)65)68-36-16-9-8-15-32(36)50-37(58)23-54(4)46(66)67-25-28-11-10-14-30(19-28)43(62)48-3/h10-11,14,17-19,22,29,32,34-36,39,41-42,56-57,60-61H,5-9,12-13,15-16,20-21,23-25H2,1-4H3,(H,48,62)(H,49,63)(H,50,58)(H,51,59)(H,64,65)/t32?,34-,35+,36?,39+,41+,42?,47+/m0/s1.
What are the key properties of (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid?
(2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid has a molecular weight of 965.07 g/mol, XLogP of 1.29, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-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-[2-[[2-[methyl-[[3-(methylcarbamoyl)phenyl]methoxycarbonyl]amino]acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 170616126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).