13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid

C27H37N3O8 — CID 58107686

IUPAC13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid
SMILESO=C(CCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C27H37N3O8/c31-20(11-5-2-8-18-29-23(33)14-15-24(29)34)10-4-1-6-12-21(27(37)38)28-22(32)13-7-3-9-19-30-25(35)16-17-26(30)36/h14-17,21H,1-13,18-19H2,(H,28,32)(H,37,38)
InChIKeyMXSXTNYHTCGUDE-UHFFFAOYSA-N
MW531.61 g/mol
LogP2.05
Rot. Bonds20

About 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid

13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid (PubChem CID 58107686) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid.

Molecular Properties

Compound Name13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid
PubChem CID58107686
Molecular FormulaC27H37N3O8
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC Name13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid
SMILESO=C(CCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C27H37N3O8/c31-20(11-5-2-8-18-29-23(33)14-15-24(29)34)10-4-1-6-12-21(27(37)38)28-22(32)13-7-3-9-19-30-25(35)16-17-26(30)36/h14-17,21H,1-13,18-19H2,(H,28,32)(H,37,38)
InChIKeyMXSXTNYHTCGUDE-UHFFFAOYSA-N
XLogP2.05
TPSA158.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid?
The IUPAC name of 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid (CID 58107686) is 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid.
What is the SMILES notation for 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid?
The canonical SMILES for 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid is O=C(CCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid?
The InChIKey is MXSXTNYHTCGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O8/c31-20(11-5-2-8-18-29-23(33)14-15-24(29)34)10-4-1-6-12-21(27(37)38)28-22(32)13-7-3-9-19-30-25(35)16-17-26(30)36/h14-17,21H,1-13,18-19H2,(H,28,32)(H,37,38).
What are the key properties of 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid?
13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid has a molecular weight of 531.61 g/mol, XLogP of 2.05, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,5-dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid is sourced from PubChem (CID 58107686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).