2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid

C29H36N2O15 — CID 88941806

About 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid

2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid (PubChem CID 88941806) has the molecular formula C29H36N2O15 and a molecular weight of 652.61 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid
• PubChem CID: 88941806
• Molecular Formula: C29H36N2O15
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.21
• IUPAC Name: 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid
• SMILES: C/C(Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1)=N\C(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C29H36N2O15/c1-11-7-16(33)22(27-25(41)24(40)23(39)18(10-32)46-27)26-21(11)17(34)9-13(45-26)8-12(2)30-14(3-5-19(35)36)28(42)31-15(29(43)44)4-6-20(37)38/h7,9,14-15,18,23-25,27,32-33,39-41H,3-6,8,10H2,1-2H3,(H,31,42)(H,35,36)(H,37,38)(H,43,44)/b30-12+
• InChIKey: OHZUDRYREKAUJL-PNQUVVCRSA-N
• XLogP: -1.01
• TPSA: 293.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid (CID 88941806) is 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid is C/C(Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1)=N\C(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid?

The InChIKey is OHZUDRYREKAUJL-PNQUVVCRSA-N. The full InChI is InChI=1S/C29H36N2O15/c1-11-7-16(33)22(27-25(41)24(40)23(39)18(10-32)46-27)26-21(11)17(34)9-13(45-26)8-12(2)30-14(3-5-19(35)36)28(42)31-15(29(43)44)4-6-20(37)38/h7,9,14-15,18,23-25,27,32-33,39-41H,3-6,8,10H2,1-2H3,(H,31,42)(H,35,36)(H,37,38)(H,43,44)/b30-12+.

What are the key properties of 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid?

2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid has a molecular weight of 652.61 g/mol, XLogP of -1.01, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[1-[7-hydroxy-5-methyl-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]propan-2-ylideneamino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 88941806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).