(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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

C43H71N5O24S2 — CID 165019364

IUPAC(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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
SMILESCCC1CC(C(=O)CCCNC(=O)c2cn(CC(CO)(COS(=O)(=O)O)COS(=O)(=O)O)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C43H71N5O24S2/c1-4-25-14-26(28(52)11-8-12-44-39(57)27-16-48(47-46-27)18-43(19-50,20-66-73(60,61)62)21-67-74(63,64)65)15-29(37(25)72-42-36(56)35(55)33(53)22(2)68-42)70-41-32(45-23(3)51)38(34(54)31(17-49)71-41)69-30(40(58)59)13-24-9-6-5-7-10-24/h16,22,24-26,29-38,41-42,49-50,53-56H,4-15,17-21H2,1-3H3,(H,44,57)(H,45,51)(H,58,59)(H,60,61,62)(H,63,64,65)/t22?,25?,26?,29-,30+,31+,32?,33-,34+,35+,36?,37-,38?,41-,42+/m1/s1
InChIKeyUIOYLEZSAMIYPY-HXXXNISTSA-N
MW1106.19 g/mol
LogP-2.60
Rot. Bonds27

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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 (PubChem CID 165019364) has the molecular formula C43H71N5O24S2 and a molecular weight of 1106.19 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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.

Molecular Properties

Compound Name(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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
PubChem CID165019364
Molecular FormulaC43H71N5O24S2
Molecular Weight1106.19 g/mol
Exact Mass1105.39
IUPAC Name(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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
SMILESCCC1CC(C(=O)CCCNC(=O)c2cn(CC(CO)(COS(=O)(=O)O)COS(=O)(=O)O)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C43H71N5O24S2/c1-4-25-14-26(28(52)11-8-12-44-39(57)27-16-48(47-46-27)18-43(19-50,20-66-73(60,61)62)21-67-74(63,64)65)15-29(37(25)72-42-36(56)35(55)33(53)22(2)68-42)70-41-32(45-23(3)51)38(34(54)31(17-49)71-41)69-30(40(58)59)13-24-9-6-5-7-10-24/h16,22,24-26,29-38,41-42,49-50,53-56H,4-15,17-21H2,1-3H3,(H,44,57)(H,45,51)(H,58,59)(H,60,61,62)(H,63,64,65)/t22?,25?,26?,29-,30+,31+,32?,33-,34+,35+,36?,37-,38?,41-,42+/m1/s1
InChIKeyUIOYLEZSAMIYPY-HXXXNISTSA-N
XLogP-2.60
TPSA438.01 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.19
LogP ≤ 5-2.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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 with MolForge

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Related Compounds

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-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 157059129
(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
tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate
CID 163200126
(2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 161404591
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-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 157490969
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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 164999734
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 158071194
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-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 159010330
5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 163732919
N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane
CID 158148288
N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-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-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carboxamide
CID 162090418
(2S)-2-[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-[[2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-acetamidobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 167588510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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?
The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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 165019364) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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.
What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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?
The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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 is CCC1CC(C(=O)CCCNC(=O)c2cn(CC(CO)(COS(=O)(=O)O)COS(=O)(=O)O)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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?
The InChIKey is UIOYLEZSAMIYPY-HXXXNISTSA-N. The full InChI is InChI=1S/C43H71N5O24S2/c1-4-25-14-26(28(52)11-8-12-44-39(57)27-16-48(47-46-27)18-43(19-50,20-66-73(60,61)62)21-67-74(63,64)65)15-29(37(25)72-42-36(56)35(55)33(53)22(2)68-42)70-41-32(45-23(3)51)38(34(54)31(17-49)71-41)69-30(40(58)59)13-24-9-6-5-7-10-24/h16,22,24-26,29-38,41-42,49-50,53-56H,4-15,17-21H2,1-3H3,(H,44,57)(H,45,51)(H,58,59)(H,60,61,62)(H,63,64,65)/t22?,25?,26?,29-,30+,31+,32?,33-,34+,35+,36?,37-,38?,41-,42+/m1/s1.
What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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?
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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 has a molecular weight of 1106.19 g/mol, XLogP of -2.60, 27 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[2-(hydroxymethyl)-3-sulfooxy-2-(sulfooxymethyl)propyl]triazole-4-carbonyl]amino]butanoyl]-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 is sourced from PubChem (CID 165019364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).