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

C20H38N2O6 — CID 123362292

IUPAC2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)(C)CC(C)(C)CCCC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C20H38N2O6/c1-11(21)17(26)22-19(4,5)10-18(2,3)8-6-7-13-14-16(25)15(24)12(9-23)20(14,27)28-13/h11-16,23-25,27H,6-10,21H2,1-5H3,(H,22,26)
InChIKeyXWMBHNXFSVSSID-UHFFFAOYSA-N
MW402.53 g/mol
LogP-0.14
Rot. Bonds9

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

2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide (PubChem CID 123362292) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide
PubChem CID123362292
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Name2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide
SMILESCC(N)C(=O)NC(C)(C)CC(C)(C)CCCC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C20H38N2O6/c1-11(21)17(26)22-19(4,5)10-18(2,3)8-6-7-13-14-16(25)15(24)12(9-23)20(14,27)28-13/h11-16,23-25,27H,6-10,21H2,1-5H3,(H,22,26)
InChIKeyXWMBHNXFSVSSID-UHFFFAOYSA-N
XLogP-0.14
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide?
The IUPAC name of 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide (CID 123362292) is 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide.
What is the SMILES notation for 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide?
The canonical SMILES for 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide is CC(N)C(=O)NC(C)(C)CC(C)(C)CCCC1OC2(O)C(CO)C(O)C(O)C12.
What is the InChIKey of 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide?
The InChIKey is XWMBHNXFSVSSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-11(21)17(26)22-19(4,5)10-18(2,3)8-6-7-13-14-16(25)15(24)12(9-23)20(14,27)28-13/h11-16,23-25,27H,6-10,21H2,1-5H3,(H,22,26).
What are the key properties of 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide?
2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide has a molecular weight of 402.53 g/mol, XLogP of -0.14, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2,4,4-trimethyl-7-[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]heptan-2-yl]propanamide is sourced from PubChem (CID 123362292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).