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

C20H38N2O6S — CID 123266922

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

2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide (PubChem CID 123266922) has the molecular formula C20H38N2O6S and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide
• PubChem CID: 123266922
• Molecular Formula: C20H38N2O6S
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.25
• IUPAC Name: 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide
• SMILES: CCC(C)(CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12)NC(=O)C(C)N
• InChI: InChI=1S/C20H38N2O6S/c1-6-19(5,22-16(26)11(2)21)10-18(3,4)7-8-29-17-13-15(25)14(24)12(9-23)20(13,27)28-17/h11-15,17,23-25,27H,6-10,21H2,1-5H3,(H,22,26)
• InChIKey: GXNSGECUECPWGM-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 145.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.60
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide?

The IUPAC name of 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide (CID 123266922) is 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide.

What is the SMILES notation for 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide?

The canonical SMILES for 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide is CCC(C)(CC(C)(C)CCSC1OC2(O)C(CO)C(O)C(O)C12)NC(=O)C(C)N.

What is the InChIKey of 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide?

The InChIKey is GXNSGECUECPWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O6S/c1-6-19(5,22-16(26)11(2)21)10-18(3,4)7-8-29-17-13-15(25)14(24)12(9-23)20(13,27)28-17/h11-15,17,23-25,27H,6-10,21H2,1-5H3,(H,22,26).

What are the key properties of 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide?

2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide has a molecular weight of 434.60 g/mol, XLogP of 0.16, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3,5,5-trimethyl-7-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]sulfanyl]heptan-3-yl]propanamide is sourced from PubChem (CID 123266922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).