(2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C61H97N7O25 — CID 146519193

About (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146519193) has the molecular formula C61H97N7O25 and a molecular weight of 1328.47 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146519193
• Molecular Formula: C61H97N7O25
• Molecular Weight: 1328.47 g/mol
• Exact Mass: 1327.65
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)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(=O)C(C)C)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/C61H97N7O25/c1-41(2)53(59(76)62-43(5)58(75)63-46-9-7-45(40-92-61(79)42(3)4)44(37-46)8-10-49-54(72)55(73)56(74)57(93-49)60(77)78)64-50(69)38-48(68-51(70)11-12-52(68)71)47-39-67(66-65-47)13-14-81-17-18-83-21-22-85-25-26-87-29-30-89-33-34-91-36-35-90-32-31-88-28-27-86-24-23-84-20-19-82-16-15-80-6/h7,9,11-12,37,39,41-43,48-49,53-57,72-74H,8,10,13-36,38,40H2,1-6H3,(H,62,76)(H,63,75)(H,64,69)(H,77,78)/t43-,48+,49-,53-,54-,55+,56-,57-/m0/s1
• InChIKey: YJPNTENRTDPZSB-UXWVLZEGSA-N
• XLogP: -0.69
• TPSA: 399.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.47
LogP ≤ 5	-0.69
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-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146519193) is (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)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(=O)C(C)C)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-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YJPNTENRTDPZSB-UXWVLZEGSA-N. The full InChI is InChI=1S/C61H97N7O25/c1-41(2)53(59(76)62-43(5)58(75)63-46-9-7-45(40-92-61(79)42(3)4)44(37-46)8-10-49-54(72)55(73)56(74)57(93-49)60(77)78)64-50(69)38-48(68-51(70)11-12-52(68)71)47-39-67(66-65-47)13-14-81-17-18-83-21-22-85-25-26-87-29-30-89-33-34-91-36-35-90-32-31-88-28-27-86-24-23-84-20-19-82-16-15-80-6/h7,9,11-12,37,39,41-43,48-49,53-57,72-74H,8,10,13-36,38,40H2,1-6H3,(H,62,76)(H,63,75)(H,64,69)(H,77,78)/t43-,48+,49-,53-,54-,55+,56-,57-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1328.47 g/mol, XLogP of -0.69, 53 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-[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]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146519193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).