6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide

C15H31N3O3S — CID 89153916

IUPAC6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide
SMILESCC(CCCCC(N)=O)NC(=O)CCCCNS(=O)C(C)C
InChIInChI=1S/C15H31N3O3S/c1-12(2)22(21)17-11-7-6-10-15(20)18-13(3)8-4-5-9-14(16)19/h12-13,17H,4-11H2,1-3H3,(H2,16,19)(H,18,20)
InChIKeyTYNLKTCKDDBLCY-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.37
Rot. Bonds13

About 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide

6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide (PubChem CID 89153916) has the molecular formula C15H31N3O3S and a molecular weight of 333.50 g/mol. Its IUPAC name is 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide.

Molecular Properties

Compound Name6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide
PubChem CID89153916
Molecular FormulaC15H31N3O3S
Molecular Weight333.50 g/mol
Exact Mass333.21
IUPAC Name6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide
SMILESCC(CCCCC(N)=O)NC(=O)CCCCNS(=O)C(C)C
InChIInChI=1S/C15H31N3O3S/c1-12(2)22(21)17-11-7-6-10-15(20)18-13(3)8-4-5-9-14(16)19/h12-13,17H,4-11H2,1-3H3,(H2,16,19)(H,18,20)
InChIKeyTYNLKTCKDDBLCY-UHFFFAOYSA-N
XLogP1.37
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide?
The IUPAC name of 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide (CID 89153916) is 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide.
What is the SMILES notation for 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide?
The canonical SMILES for 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide is CC(CCCCC(N)=O)NC(=O)CCCCNS(=O)C(C)C.
What is the InChIKey of 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide?
The InChIKey is TYNLKTCKDDBLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S/c1-12(2)22(21)17-11-7-6-10-15(20)18-13(3)8-4-5-9-14(16)19/h12-13,17H,4-11H2,1-3H3,(H2,16,19)(H,18,20).
What are the key properties of 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide?
6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide has a molecular weight of 333.50 g/mol, XLogP of 1.37, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(propan-2-ylsulfinylamino)pentanoylamino]heptanamide is sourced from PubChem (CID 89153916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).