2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid

C36H42N2O10 — CID 137314816

About 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid

2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid (PubChem CID 137314816) has the molecular formula C36H42N2O10 and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid
• PubChem CID: 137314816
• Molecular Formula: C36H42N2O10
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.28
• IUPAC Name: 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid
• SMILES: Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NC(C)C(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1O
• InChI: InChI=1S/C36H42N2O10/c1-13(2)23-19-9-15(5)25(26-16(6)10-20-24(14(3)4)34(45)30(41)22(12-39)28(20)32(26)43)31(42)27(19)21(29(40)33(23)44)11-37-17(7)35(46)38-18(8)36(47)48/h9-11,13-14,17-18,39-45H,12H2,1-8H3,(H,38,46)(H,47,48)/b37-11+
• InChIKey: IZFPDRDGTBMOHN-AJNNWDCCSA-N
• XLogP: 5.65
• TPSA: 220.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid (CID 137314816) is 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid?

The canonical SMILES for 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/C(C)C(=O)NC(C)C(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1O.

What is the InChIKey of 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid?

The InChIKey is IZFPDRDGTBMOHN-AJNNWDCCSA-N. The full InChI is InChI=1S/C36H42N2O10/c1-13(2)23-19-9-15(5)25(26-16(6)10-20-24(14(3)4)34(45)30(41)22(12-39)28(20)32(26)43)31(42)27(19)21(29(40)33(23)44)11-37-17(7)35(46)38-18(8)36(47)48/h9-11,13-14,17-18,39-45H,12H2,1-8H3,(H,38,46)(H,47,48)/b37-11+.

What are the key properties of 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid?

2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid has a molecular weight of 662.74 g/mol, XLogP of 5.65, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoylamino]propanoic acid is sourced from PubChem (CID 137314816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).