6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C30H42N2O10 — CID 145098359

About 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 145098359) has the molecular formula C30H42N2O10 and a molecular weight of 590.67 g/mol. Its IUPAC name is 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 145098359
• Molecular Formula: C30H42N2O10
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.28
• IUPAC Name: 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: C/C=C\C(=O)N(C=O)CCC(=O)NCCCCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(COC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C30H42N2O10/c1-5-8-26(36)32(19-33)14-12-25(35)31-13-7-6-9-20-10-11-23(21(15-20)18-40-29(39)30(2,3)4)41-27-17-22(34)16-24(42-27)28(37)38/h5,8,10-11,15,19,22,24,27,34H,6-7,9,12-14,16-18H2,1-4H3,(H,31,35)(H,37,38)/b8-5-
• InChIKey: UXKNZQBDJRMBSG-YVMONPNESA-N
• XLogP: 2.50
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 145098359) is 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is C/C=C\C(=O)N(C=O)CCC(=O)NCCCCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(COC(=O)C(C)(C)C)c1.

What is the InChIKey of 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is UXKNZQBDJRMBSG-YVMONPNESA-N. The full InChI is InChI=1S/C30H42N2O10/c1-5-8-26(36)32(19-33)14-12-25(35)31-13-7-6-9-20-10-11-23(21(15-20)18-40-29(39)30(2,3)4)41-27-17-22(34)16-24(42-27)28(37)38/h5,8,10-11,15,19,22,24,27,34H,6-7,9,12-14,16-18H2,1-4H3,(H,31,35)(H,37,38)/b8-5-.

What are the key properties of 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 590.67 g/mol, XLogP of 2.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145098359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).