7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide

C23H44N2O6S — CID 123829129

IUPAC7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide
SMILESCC(C)(CCSC1OC2(O)C(CO)C(O)C(O)C12)CC(C)(C)NC(=O)CCCCCCN
InChIInChI=1S/C23H44N2O6S/c1-21(2,14-22(3,4)25-16(27)9-7-5-6-8-11-24)10-12-32-20-17-19(29)18(28)15(13-26)23(17,30)31-20/h15,17-20,26,28-30H,5-14,24H2,1-4H3,(H,25,27)
InChIKeyWYAMRYCZVGIVAY-UHFFFAOYSA-N
MW476.68 g/mol
LogP1.34
Rot. Bonds14

About 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide

7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide (PubChem CID 123829129) has the molecular formula C23H44N2O6S and a molecular weight of 476.68 g/mol. Its IUPAC name is 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide
PubChem CID123829129
Molecular FormulaC23H44N2O6S
Molecular Weight476.68 g/mol
Exact Mass476.29
IUPAC Name7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide
SMILESCC(C)(CCSC1OC2(O)C(CO)C(O)C(O)C12)CC(C)(C)NC(=O)CCCCCCN
InChIInChI=1S/C23H44N2O6S/c1-21(2,14-22(3,4)25-16(27)9-7-5-6-8-11-24)10-12-32-20-17-19(29)18(28)15(13-26)23(17,30)31-20/h15,17-20,26,28-30H,5-14,24H2,1-4H3,(H,25,27)
InChIKeyWYAMRYCZVGIVAY-UHFFFAOYSA-N
XLogP1.34
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide?
The IUPAC name of 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide (CID 123829129) is 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide.
What is the SMILES notation for 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide?
The canonical SMILES for 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide is CC(C)(CCSC1OC2(O)C(CO)C(O)C(O)C12)CC(C)(C)NC(=O)CCCCCCN.
What is the InChIKey of 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide?
The InChIKey is WYAMRYCZVGIVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O6S/c1-21(2,14-22(3,4)25-16(27)9-7-5-6-8-11-24)10-12-32-20-17-19(29)18(28)15(13-26)23(17,30)31-20/h15,17-20,26,28-30H,5-14,24H2,1-4H3,(H,25,27).
What are the key properties of 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide?
7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide has a molecular weight of 476.68 g/mol, XLogP of 1.34, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[2,4,4-trimethyl-6-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]hexan-2-yl]heptanamide is sourced from PubChem (CID 123829129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).