2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C60H109N3O28 — CID 171319423

IUPAC2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C60H109N3O28/c1-4-43-37-44(38-45(55(43)91-60-54(71)53(70)51(68)47(39-64)90-60)88-59-50(63-41(2)66)56(52(69)48(40-65)89-59)87-46(58(73)74)36-42-8-6-5-7-9-42)57(72)62-12-11-61-49(67)10-13-76-16-17-78-20-21-80-24-25-82-28-29-84-32-33-86-35-34-85-31-30-83-27-26-81-23-22-79-19-18-77-15-14-75-3/h42-48,50-56,59-60,64-65,68-71H,4-40H2,1-3H3,(H,61,67)(H,62,72)(H,63,66)(H,73,74)
InChIKeyWDTIJFNBXUEMLZ-UHFFFAOYSA-N
MW1320.52 g/mol
LogP-2.16
Rot. Bonds53

About 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 171319423) has the molecular formula C60H109N3O28 and a molecular weight of 1320.52 g/mol. Its IUPAC name is 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID171319423
Molecular FormulaC60H109N3O28
Molecular Weight1320.52 g/mol
Exact Mass1319.72
IUPAC Name2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCCC1CC(C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C60H109N3O28/c1-4-43-37-44(38-45(55(43)91-60-54(71)53(70)51(68)47(39-64)90-60)88-59-50(63-41(2)66)56(52(69)48(40-65)89-59)87-46(58(73)74)36-42-8-6-5-7-9-42)57(72)62-12-11-61-49(67)10-13-76-16-17-78-20-21-80-24-25-82-28-29-84-32-33-86-35-34-85-31-30-83-27-26-81-23-22-79-19-18-77-15-14-75-3/h42-48,50-56,59-60,64-65,68-71H,4-40H2,1-3H3,(H,61,67)(H,62,72)(H,63,66)(H,73,74)
InChIKeyWDTIJFNBXUEMLZ-UHFFFAOYSA-N
XLogP-2.16
TPSA402.89 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.52
LogP ≤ 5-2.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)-3-ethyl-5-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide
CID 157386367
(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane
CID 162252153
(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
(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)-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
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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]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 157263774
(2S)-2-[(2R,5R,6S)-3-[[5-[2-[2-[2-[2-[[2-[[(2R,5R,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-4-oxopentanoyl]amino]-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)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 167547256
(2S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(1R,2R,3S,5R)-5-[4-[[7-[[(3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-5-ethylcyclohexanecarbonyl]amino]-4-oxoheptanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;carbon dioxide
CID 158009056
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 171319423) is 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is WDTIJFNBXUEMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H109N3O28/c1-4-43-37-44(38-45(55(43)91-60-54(71)53(70)51(68)47(39-64)90-60)88-59-50(63-41(2)66)56(52(69)48(40-65)89-59)87-46(58(73)74)36-42-8-6-5-7-9-42)57(72)62-12-11-61-49(67)10-13-76-16-17-78-20-21-80-24-25-82-28-29-84-32-33-86-35-34-85-31-30-83-27-26-81-23-22-79-19-18-77-15-14-75-3/h42-48,50-56,59-60,64-65,68-71H,4-40H2,1-3H3,(H,61,67)(H,62,72)(H,63,66)(H,73,74).
What are the key properties of 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1320.52 g/mol, XLogP of -2.16, 53 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-2-[3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 171319423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).