16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid

C29H51N3O7S — CID 71468255

IUPAC16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
SMILESO=C(CCCCCCCCCCCCCCCS(=O)(=O)O)NCCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H51N3O7S/c33-26(18-13-10-8-6-4-2-1-3-5-7-9-11-16-25-40(37,38)39)30-22-17-23-31-27(34)19-14-12-15-24-32-28(35)20-21-29(32)36/h20-21H,1-19,22-25H2,(H,30,33)(H,31,34)(H,37,38,39)
InChIKeyXMBZUVYSNVDOPS-UHFFFAOYSA-N
MW585.81 g/mol
LogP4.44
Rot. Bonds26

About 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid

16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid (PubChem CID 71468255) has the molecular formula C29H51N3O7S and a molecular weight of 585.81 g/mol. Its IUPAC name is 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid.

Molecular Properties

Compound Name16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
PubChem CID71468255
Molecular FormulaC29H51N3O7S
Molecular Weight585.81 g/mol
Exact Mass585.34
IUPAC Name16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
SMILESO=C(CCCCCCCCCCCCCCCS(=O)(=O)O)NCCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H51N3O7S/c33-26(18-13-10-8-6-4-2-1-3-5-7-9-11-16-25-40(37,38)39)30-22-17-23-31-27(34)19-14-12-15-24-32-28(35)20-21-29(32)36/h20-21H,1-19,22-25H2,(H,30,33)(H,31,34)(H,37,38,39)
InChIKeyXMBZUVYSNVDOPS-UHFFFAOYSA-N
XLogP4.44
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.81
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
CID 90230052
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
CID 138712454

Frequently Asked Questions

What is the IUPAC name of 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid?
The IUPAC name of 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid (CID 71468255) is 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid.
What is the SMILES notation for 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid?
The canonical SMILES for 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid is O=C(CCCCCCCCCCCCCCCS(=O)(=O)O)NCCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid?
The InChIKey is XMBZUVYSNVDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O7S/c33-26(18-13-10-8-6-4-2-1-3-5-7-9-11-16-25-40(37,38)39)30-22-17-23-31-27(34)19-14-12-15-24-32-28(35)20-21-29(32)36/h20-21H,1-19,22-25H2,(H,30,33)(H,31,34)(H,37,38,39).
What are the key properties of 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid?
16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid has a molecular weight of 585.81 g/mol, XLogP of 4.44, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid is sourced from PubChem (CID 71468255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).