6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid

C31H42N4O11 — CID 170595731

About 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid

6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 170595731) has the molecular formula C31H42N4O11 and a molecular weight of 646.69 g/mol. Its IUPAC name is 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 170595731
• Molecular Formula: C31H42N4O11
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.29
• IUPAC Name: 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(CO)c(CCC2CC(O)CC(C(=O)O)O2)c1
• InChI: InChI=1S/C31H42N4O11/c1-18(2)29(34-25(38)9-11-45-12-10-35-27(40)7-8-28(35)41)30(42)32-16-26(39)33-21-5-3-20(17-36)19(13-21)4-6-23-14-22(37)15-24(46-23)31(43)44/h3,5,7-8,13,18,22-24,29,36-37H,4,6,9-12,14-17H2,1-2H3,(H,32,42)(H,33,39)(H,34,38)(H,43,44)
• InChIKey: UIZYRQWLBKHKME-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 220.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid (CID 170595731) is 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid is CC(C)C(NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(CO)c(CCC2CC(O)CC(C(=O)O)O2)c1.

What is the InChIKey of 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is UIZYRQWLBKHKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O11/c1-18(2)29(34-25(38)9-11-45-12-10-35-27(40)7-8-28(35)41)30(42)32-16-26(39)33-21-5-3-20(17-36)19(13-21)4-6-23-14-22(37)15-24(46-23)31(43)44/h3,5,7-8,13,18,22-24,29,36-37H,4,6,9-12,14-17H2,1-2H3,(H,32,42)(H,33,39)(H,34,38)(H,43,44).

What are the key properties of 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid?

6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 646.69 g/mol, XLogP of -0.37, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170595731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).