(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid

C45H69N5O19 — CID 157125950

IUPAC(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
SMILESCCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(C)c5)nn4)C3O)CC(CC)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)O
InChIInChI=1S/C45H69N5O19/c1-6-9-27(42(61)62)65-40-31(47-22(5)53)43(67-30(19-52)35(40)56)66-28-16-25(15-23(7-2)39(28)69-45-38(59)37(58)33(54)21(4)64-45)41(60)46-12-13-63-44-36(57)32(34(55)29(18-51)68-44)50-17-26(48-49-50)24-11-8-10-20(3)14-24/h8,10-11,14,17,21,23,25,27-40,43-45,51-52,54-59H,6-7,9,12-13,15-16,18-19H2,1-5H3,(H,46,60)(H,47,53)(H,61,62)/t21?,23?,25?,27-,28+,29?,30-,31?,32?,33+,34+,35-,36?,37-,38?,39+,40?,43+,44-,45-/m0/s1
InChIKeyLRRAOGGJIAPEOV-SYXNCKPESA-N
MW984.06 g/mol
LogP-2.38
Rot. Bonds20

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid (PubChem CID 157125950) has the molecular formula C45H69N5O19 and a molecular weight of 984.06 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
PubChem CID157125950
Molecular FormulaC45H69N5O19
Molecular Weight984.06 g/mol
Exact Mass983.46
IUPAC Name(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
SMILESCCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(C)c5)nn4)C3O)CC(CC)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)O
InChIInChI=1S/C45H69N5O19/c1-6-9-27(42(61)62)65-40-31(47-22(5)53)43(67-30(19-52)35(40)56)66-28-16-25(15-23(7-2)39(28)69-45-38(59)37(58)33(54)21(4)64-45)41(60)46-12-13-63-44-36(57)32(34(55)29(18-51)68-44)50-17-26(48-49-50)24-11-8-10-20(3)14-24/h8,10-11,14,17,21,23,25,27-40,43-45,51-52,54-59H,6-7,9,12-13,15-16,18-19H2,1-5H3,(H,46,60)(H,47,53)(H,61,62)/t21?,23?,25?,27-,28+,29?,30-,31?,32?,33+,34+,35-,36?,37-,38?,39+,40?,43+,44-,45-/m0/s1
InChIKeyLRRAOGGJIAPEOV-SYXNCKPESA-N
XLogP-2.38
TPSA352.66 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.06
LogP ≤ 5-2.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid with MolForge

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Related Compounds

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
CID 159745908
trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide
CID 162136721
trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide
CID 162136722
(2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 152861822
N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 164983160
(2S)-2-[(2R,5R,6S)-3-[[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[7-[[(1S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[(2R,3R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxycyclohexanecarbonyl]amino]heptanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-2-[(1R,2R)-3-ethyl-5-[7-[[(1S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[(2R,3R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxycyclohexanecarbonyl]amino]heptanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 167697936
(2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 163453795
4-[2-[2-[[(3R)-3-[(2R,5R)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]phenyl]butanoic acid
CID 142429995
(2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid
CID 163753878
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 161134563
2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 155005749
(2S)-N-[4-[(3R,5R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide
CID 165061525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?
The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid (CID 157125950) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?
The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid is CCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(C)c5)nn4)C3O)CC(CC)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?
The InChIKey is LRRAOGGJIAPEOV-SYXNCKPESA-N. The full InChI is InChI=1S/C45H69N5O19/c1-6-9-27(42(61)62)65-40-31(47-22(5)53)43(67-30(19-52)35(40)56)66-28-16-25(15-23(7-2)39(28)69-45-38(59)37(58)33(54)21(4)64-45)41(60)46-12-13-63-44-36(57)32(34(55)29(18-51)68-44)50-17-26(48-49-50)24-11-8-10-20(3)14-24/h8,10-11,14,17,21,23,25,27-40,43-45,51-52,54-59H,6-7,9,12-13,15-16,18-19H2,1-5H3,(H,46,60)(H,47,53)(H,61,62)/t21?,23?,25?,27-,28+,29?,30-,31?,32?,33+,34+,35-,36?,37-,38?,39+,40?,43+,44-,45-/m0/s1.
What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid has a molecular weight of 984.06 g/mol, XLogP of -2.38, 20 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid is sourced from PubChem (CID 157125950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).