(6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid

C31H36N4O11 — CID 146474355

About (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid

(6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 146474355) has the molecular formula C31H36N4O11 and a molecular weight of 640.65 g/mol. Its IUPAC name is (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 146474355
• Molecular Formula: C31H36N4O11
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.24
• IUPAC Name: (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC=O)c(C#C[C@H]2CC(O)CC(C(=O)O)O2)c1
• InChI: InChI=1S/C31H36N4O11/c1-19(33-27(39)16-32-26(38)5-3-2-4-12-35-28(40)10-11-29(35)41)30(42)34-22-8-6-21(17-45-18-36)20(13-22)7-9-24-14-23(37)15-25(46-24)31(43)44/h6,8,10-11,13,18-19,23-25,37H,2-5,12,14-17H2,1H3,(H,32,38)(H,33,39)(H,34,42)(H,43,44)/t19?,23?,24-,25?/m0/s1
• InChIKey: LNASTMYQEDUOPN-KIGUFTPJSA-N
• XLogP: -0.25
• TPSA: 217.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid (CID 146474355) is (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid is CC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC=O)c(C#C[C@H]2CC(O)CC(C(=O)O)O2)c1.

What is the InChIKey of (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is LNASTMYQEDUOPN-KIGUFTPJSA-N. The full InChI is InChI=1S/C31H36N4O11/c1-19(33-27(39)16-32-26(38)5-3-2-4-12-35-28(40)10-11-29(35)41)30(42)34-22-8-6-21(17-45-18-36)20(13-22)7-9-24-14-23(37)15-25(46-24)31(43)44/h6,8,10-11,13,18-19,23-25,37H,2-5,12,14-17H2,1H3,(H,32,38)(H,33,39)(H,34,42)(H,43,44)/t19?,23?,24-,25?/m0/s1.

What are the key properties of (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid?

(6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 640.65 g/mol, XLogP of -0.25, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146474355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).