(2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane

C22H31F3N2O7S — CID 158177424

IUPAC(2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane
SMILESC.O=C(NCC1OC2OCCCOC1C(O)C2O)[C@H](CSCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H27F3N2O7S.CH4/c22-21(23,24)20(30)26-13(11-34-10-12-5-2-1-3-6-12)18(29)25-9-14-17-15(27)16(28)19(33-14)32-8-4-7-31-17;/h1-3,5-6,13-17,19,27-28H,4,7-11H2,(H,25,29)(H,26,30);1H4/t13-,14?,15?,16?,17?,19?;/m0./s1
InChIKeyFYDZGEAUEZGGSD-PRSUKTSNSA-N
MW524.56 g/mol
LogP0.97
Rot. Bonds8

About (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane

(2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane (PubChem CID 158177424) has the molecular formula C22H31F3N2O7S and a molecular weight of 524.56 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane
PubChem CID158177424
Molecular FormulaC22H31F3N2O7S
Molecular Weight524.56 g/mol
Exact Mass524.18
IUPAC Name(2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane
SMILESC.O=C(NCC1OC2OCCCOC1C(O)C2O)[C@H](CSCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H27F3N2O7S.CH4/c22-21(23,24)20(30)26-13(11-34-10-12-5-2-1-3-6-12)18(29)25-9-14-17-15(27)16(28)19(33-14)32-8-4-7-31-17;/h1-3,5-6,13-17,19,27-28H,4,7-11H2,(H,25,29)(H,26,30);1H4/t13-,14?,15?,16?,17?,19?;/m0./s1
InChIKeyFYDZGEAUEZGGSD-PRSUKTSNSA-N
XLogP0.97
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane?
The IUPAC name of (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane (CID 158177424) is (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane.
What is the SMILES notation for (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane?
The canonical SMILES for (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane is C.O=C(NCC1OC2OCCCOC1C(O)C2O)[C@H](CSCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane?
The InChIKey is FYDZGEAUEZGGSD-PRSUKTSNSA-N. The full InChI is InChI=1S/C21H27F3N2O7S.CH4/c22-21(23,24)20(30)26-13(11-34-10-12-5-2-1-3-6-12)18(29)25-9-14-17-15(27)16(28)19(33-14)32-8-4-7-31-17;/h1-3,5-6,13-17,19,27-28H,4,7-11H2,(H,25,29)(H,26,30);1H4/t13-,14?,15?,16?,17?,19?;/m0./s1.
What are the key properties of (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane?
(2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane has a molecular weight of 524.56 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide;methane is sourced from PubChem (CID 158177424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).