3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C24H40N2O14S3 — CID 146326482

IUPAC3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCNCCCCC(NC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)C(C)=O
InChIInChI=1S/C24H40N2O14S3/c1-18(27)20(8-3-4-9-25-2)26-24(28)19-16-21(38-10-5-13-41(29,30)31)23(40-12-7-15-43(35,36)37)22(17-19)39-11-6-14-42(32,33)34/h16-17,20,25H,3-15H2,1-2H3,(H,26,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKeyKRAFNVJATOEVPU-UHFFFAOYSA-N
MW676.78 g/mol
LogP0.73
Rot. Bonds23

About 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 146326482) has the molecular formula C24H40N2O14S3 and a molecular weight of 676.78 g/mol. Its IUPAC name is 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID146326482
Molecular FormulaC24H40N2O14S3
Molecular Weight676.78 g/mol
Exact Mass676.16
IUPAC Name3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCNCCCCC(NC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)C(C)=O
InChIInChI=1S/C24H40N2O14S3/c1-18(27)20(8-3-4-9-25-2)26-24(28)19-16-21(38-10-5-13-41(29,30)31)23(40-12-7-15-43(35,36)37)22(17-19)39-11-6-14-42(32,33)34/h16-17,20,25H,3-15H2,1-2H3,(H,26,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKeyKRAFNVJATOEVPU-UHFFFAOYSA-N
XLogP0.73
TPSA249.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 146326482) is 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CNCCCCC(NC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)C(C)=O.
What is the InChIKey of 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is KRAFNVJATOEVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O14S3/c1-18(27)20(8-3-4-9-25-2)26-24(28)19-16-21(38-10-5-13-41(29,30)31)23(40-12-7-15-43(35,36)37)22(17-19)39-11-6-14-42(32,33)34/h16-17,20,25H,3-15H2,1-2H3,(H,26,28)(H,29,30,31)(H,32,33,34)(H,35,36,37).
What are the key properties of 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 676.78 g/mol, XLogP of 0.73, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[7-(methylamino)-2-oxoheptan-3-yl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 146326482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).