(2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C22H29F3N2O8 — CID 58196329

IUPAC(2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(OCc1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)NCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C22H29F3N2O8/c1-12(34-11-13-6-3-2-4-7-13)15(27-21(31)22(23,24)25)19(30)26-10-14-18-16(28)17(29)20(35-14)33-9-5-8-32-18/h2-4,6-7,12,14-18,20,28-29H,5,8-11H2,1H3,(H,26,30)(H,27,31)/t12?,14?,15-,16?,17?,18?,20?/m0/s1
InChIKeyUPVNBIHYCFNRSH-XUDBHECTSA-N
MW506.47 g/mol
LogP0.01
Rot. Bonds8

About (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 58196329) has the molecular formula C22H29F3N2O8 and a molecular weight of 506.47 g/mol. Its IUPAC name is (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID58196329
Molecular FormulaC22H29F3N2O8
Molecular Weight506.47 g/mol
Exact Mass506.19
IUPAC Name(2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(OCc1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)NCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C22H29F3N2O8/c1-12(34-11-13-6-3-2-4-7-13)15(27-21(31)22(23,24)25)19(30)26-10-14-18-16(28)17(29)20(35-14)33-9-5-8-32-18/h2-4,6-7,12,14-18,20,28-29H,5,8-11H2,1H3,(H,26,30)(H,27,31)/t12?,14?,15-,16?,17?,18?,20?/m0/s1
InChIKeyUPVNBIHYCFNRSH-XUDBHECTSA-N
XLogP0.01
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 58196329) is (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(OCc1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)NCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is UPVNBIHYCFNRSH-XUDBHECTSA-N. The full InChI is InChI=1S/C22H29F3N2O8/c1-12(34-11-13-6-3-2-4-7-13)15(27-21(31)22(23,24)25)19(30)26-10-14-18-16(28)17(29)20(35-14)33-9-5-8-32-18/h2-4,6-7,12,14-18,20,28-29H,5,8-11H2,1H3,(H,26,30)(H,27,31)/t12?,14?,15-,16?,17?,18?,20?/m0/s1.
What are the key properties of (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 506.47 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 58196329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).