(2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C59H93N7O25 — CID 121390345

About (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121390345) has the molecular formula C59H93N7O25 and a molecular weight of 1300.42 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 121390345
• Molecular Formula: C59H93N7O25
• Molecular Weight: 1300.42 g/mol
• Exact Mass: 1299.62
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc([C@@H](CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(C)=O)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)N2C(=O)C=CC2=O)nn1
• InChI: InChI=1S/C59H93N7O25/c1-40(2)52(58(75)60-41(3)57(74)61-45-8-6-44(39-90-42(4)67)43(36-45)7-9-48-53(71)54(72)55(73)56(91-48)59(76)77)62-49(68)37-47(66-50(69)10-11-51(66)70)46-38-65(64-63-46)12-13-79-16-17-81-20-21-83-24-25-85-28-29-87-32-33-89-35-34-88-31-30-86-27-26-84-23-22-82-19-18-80-15-14-78-5/h6,8,10-11,36,38,40-41,47-48,52-56,71-73H,7,9,12-35,37,39H2,1-5H3,(H,60,75)(H,61,74)(H,62,68)(H,76,77)/t41-,47+,48-,52-,53-,54+,55-,56-/m0/s1
• InChIKey: TXGQDVXXZXCQKC-XTHFDDKNSA-N
• XLogP: -1.32
• TPSA: 399.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.42
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	7
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-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121390345) is (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc([C@@H](CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(C)=O)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)N2C(=O)C=CC2=O)nn1.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is TXGQDVXXZXCQKC-XTHFDDKNSA-N. The full InChI is InChI=1S/C59H93N7O25/c1-40(2)52(58(75)60-41(3)57(74)61-45-8-6-44(39-90-42(4)67)43(36-45)7-9-48-53(71)54(72)55(73)56(91-48)59(76)77)62-49(68)37-47(66-50(69)10-11-51(66)70)46-38-65(64-63-46)12-13-79-16-17-81-20-21-83-24-25-85-28-29-87-32-33-89-35-34-88-31-30-86-27-26-84-23-22-82-19-18-80-15-14-78-5/h6,8,10-11,36,38,40-41,47-48,52-56,71-73H,7,9,12-35,37,39H2,1-5H3,(H,60,75)(H,61,74)(H,62,68)(H,76,77)/t41-,47+,48-,52-,53-,54+,55-,56-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[2-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1300.42 g/mol, XLogP of -1.32, 52 rotatable bonds, 7 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-(acetyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121390345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).