(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C79H130N4O28 — CID 159900292

About (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 159900292) has the molecular formula C79H130N4O28 and a molecular weight of 1583.91 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 159900292
• Molecular Formula: C79H130N4O28
• Molecular Weight: 1583.91 g/mol
• Exact Mass: 1582.89
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCOCCC(=O)NC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C
• InChI: InChI=1S/C79H130N4O28/c1-57(2)64(75(92)81-58(3)66(85)51-59-18-19-61(56-110-78(96)79(4,5)6)60(50-59)20-21-67-71(89)72(90)73(91)74(111-67)77(94)95)53-63(84)55-82-62(52-65(76(82)93)83-69(87)22-23-70(83)88)54-80-68(86)24-45-109-49-48-108-44-17-42-106-40-15-38-104-36-13-34-102-32-11-30-100-28-9-26-98-25-8-27-99-29-10-31-101-33-12-35-103-37-14-39-105-41-16-43-107-47-46-97-7/h18-19,22-23,50,57-58,62,64-65,67,71-74,89-91H,8-17,20-21,24-49,51-56H2,1-7H3,(H,80,86)(H,81,92)(H,94,95)/t58-,62-,64-,65+,67-,71-,72+,73-,74-/m0/s1
• InChIKey: YDMGQBBYQOQNQK-ANPADSLTSA-N
• XLogP: 3.64
• TPSA: 403.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 68
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.91
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 159900292) is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is COCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCOCCC(=O)NC[C@@H]1C[C@@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)C(C)C.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YDMGQBBYQOQNQK-ANPADSLTSA-N. The full InChI is InChI=1S/C79H130N4O28/c1-57(2)64(75(92)81-58(3)66(85)51-59-18-19-61(56-110-78(96)79(4,5)6)60(50-59)20-21-67-71(89)72(90)73(91)74(111-67)77(94)95)53-63(84)55-82-62(52-65(76(82)93)83-69(87)22-23-70(83)88)54-80-68(86)24-45-109-49-48-108-44-17-42-106-40-15-38-104-36-13-34-102-32-11-30-100-28-9-26-98-25-8-27-99-29-10-31-101-33-12-35-103-37-14-39-105-41-16-43-107-47-46-97-7/h18-19,22-23,50,57-58,62,64-65,67,71-74,89-91H,8-17,20-21,24-49,51-56H2,1-7H3,(H,80,86)(H,81,92)(H,94,95)/t58-,62-,64-,65+,67-,71-,72+,73-,74-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1583.91 g/mol, XLogP of 3.64, 68 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[(3S)-3-[[(2S)-5-[(3R,5S)-3-(2,5-dioxopyrrol-1-yl)-5-[[3-[2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]propanoylamino]methyl]-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 159900292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).