(2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H59Br3N7O16+ — CID 158085934

About (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158085934) has the molecular formula C56H59Br3N7O16+ and a molecular weight of 1325.83 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 158085934
• Molecular Formula: C56H59Br3N7O16+
• Molecular Weight: 1325.83 g/mol
• Exact Mass: 1322.16
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)CCc2ccc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C(Br)=C(Br)C4=O)c3)c2)cc1
• InChI: InChI=1S/C56H58Br3N7O16/c1-3-17-65(31-36-27-38-40(28-39(36)57)61-32(2)62-52(38)73)37-10-8-35(9-11-37)42(67)12-6-33-5-4-18-64(29-33)30-34-7-13-43(81-56-50(72)48(70)49(71)51(82-56)55(76)77)41(26-34)63-45(69)14-16-60-44(68)15-20-78-22-24-80-25-23-79-21-19-66-53(74)46(58)47(59)54(66)75/h1,4-5,7-11,13,18,26-29,48-51,56,70-72H,6,12,14-17,19-25,30-31H2,2H3,(H3-,60,61,62,63,68,69,73,76,77)/p+1/t48-,49-,50+,51-,56+/m0/s1
• InChIKey: BUFZYZQYOFXYLI-CFZZGAJFSA-O
• XLogP: 3.31
• TPSA: 309.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.83
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158085934) is (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)CCc2ccc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C(Br)=C(Br)C4=O)c3)c2)cc1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BUFZYZQYOFXYLI-CFZZGAJFSA-O. The full InChI is InChI=1S/C56H58Br3N7O16/c1-3-17-65(31-36-27-38-40(28-39(36)57)61-32(2)62-52(38)73)37-10-8-35(9-11-37)42(67)12-6-33-5-4-18-64(29-33)30-34-7-13-43(81-56-50(72)48(70)49(71)51(82-56)55(76)77)41(26-34)63-45(69)14-16-60-44(68)15-20-78-22-24-80-25-23-79-21-19-66-53(74)46(58)47(59)54(66)75/h1,4-5,7-11,13,18,26-29,48-51,56,70-72H,6,12,14-17,19-25,30-31H2,2H3,(H3-,60,61,62,63,68,69,73,76,77)/p+1/t48-,49-,50+,51-,56+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1325.83 g/mol, XLogP of 3.31, 29 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[3-[3-[4-[(7-bromo-2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-3-oxopropyl]pyridin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158085934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).