(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

C21H27F3N2O7S — CID 58196344

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
SMILESO=C(NCC1OC2OCCCOC1C(O)C2O)[C@H](CSCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H27F3N2O7S/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)/t13-,14?,15?,16?,17?,19?/m0/s1
InChIKeyCMEYZGADNIIJFF-IHXKFAGKSA-N
MW508.52 g/mol
LogP0.34
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

(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 (PubChem CID 58196344) has the molecular formula C21H27F3N2O7S and a molecular weight of 508.52 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.

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
PubChem CID58196344
Molecular FormulaC21H27F3N2O7S
Molecular Weight508.52 g/mol
Exact Mass508.15
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
SMILESO=C(NCC1OC2OCCCOC1C(O)C2O)[C@H](CSCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H27F3N2O7S/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)/t13-,14?,15?,16?,17?,19?/m0/s1
InChIKeyCMEYZGADNIIJFF-IHXKFAGKSA-N
XLogP0.34
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 50.34
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 with MolForge

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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?
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 (CID 58196344) 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.
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?
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 is 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?
The InChIKey is CMEYZGADNIIJFF-IHXKFAGKSA-N. The full InChI is InChI=1S/C21H27F3N2O7S/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)/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?
(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 has a molecular weight of 508.52 g/mol, XLogP of 0.34, 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 is sourced from PubChem (CID 58196344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).