(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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

C63H101N7O25 — CID 155020808

About (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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 155020808) has the molecular formula C63H101N7O25 and a molecular weight of 1356.53 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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: 155020808
• Molecular Formula: C63H101N7O25
• Molecular Weight: 1356.53 g/mol
• Exact Mass: 1355.68
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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: CCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn2)N2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C63H101N7O25/c1-8-63(5,6)62(81)94-42-46-9-11-47(39-45(46)10-12-50-55(74)56(75)57(76)58(95-50)61(79)80)65-59(77)44(4)64-60(78)54(43(2)3)66-51(71)40-49(70-52(72)13-14-53(70)73)48-41-69(68-67-48)15-16-83-19-20-85-23-24-87-27-28-89-31-32-91-35-36-93-38-37-92-34-33-90-30-29-88-26-25-86-22-21-84-18-17-82-7/h9,11,13-14,39,41,43-44,49-50,54-58,74-76H,8,10,12,15-38,40,42H2,1-7H3,(H,64,78)(H,65,77)(H,66,71)(H,79,80)/t44-,49-,50-,54-,55-,56+,57-,58-/m0/s1
• InChIKey: BWXKIMJZPSNCNG-UBQKSDAISA-N
• XLogP: 0.09
• TPSA: 399.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 54
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.53
LogP ≤ 5	0.09
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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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 155020808) is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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 CCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn2)N2C(=O)C=CC2=O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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 BWXKIMJZPSNCNG-UBQKSDAISA-N. The full InChI is InChI=1S/C63H101N7O25/c1-8-63(5,6)62(81)94-42-46-9-11-47(39-45(46)10-12-50-55(74)56(75)57(76)58(95-50)61(79)80)65-59(77)44(4)64-60(78)54(43(2)3)66-51(71)40-49(70-52(72)13-14-53(70)73)48-41-69(68-67-48)15-16-83-19-20-85-23-24-87-27-28-89-31-32-91-35-36-93-38-37-92-34-33-90-30-29-88-26-25-86-22-21-84-18-17-82-7/h9,11,13-14,39,41,43-44,49-50,54-58,74-76H,8,10,12,15-38,40,42H2,1-7H3,(H,64,78)(H,65,77)(H,66,71)(H,79,80)/t44-,49-,50-,54-,55-,56+,57-,58-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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 1356.53 g/mol, XLogP of 0.09, 54 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-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(3S)-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 155020808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).