(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone

C37H36F3N5O4 — CID 177095104

IUPAC(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
SMILESCc1cccc(C[C@H]2CC(=O)Nc3ccccc3CC(=O)N[C@@H](Cc3cccc(C(F)(F)F)c3)C(=O)N[C@@H](Cc3cccnc3)C(=O)N2)c1
InChIInChI=1S/C37H36F3N5O4/c1-23-7-4-8-24(15-23)17-29-21-34(47)43-30-13-3-2-11-27(30)20-33(46)44-31(18-25-9-5-12-28(16-25)37(38,39)40)36(49)45-32(35(48)42-29)19-26-10-6-14-41-22-26/h2-16,22,29,31-32H,17-21H2,1H3,(H,42,48)(H,43,47)(H,44,46)(H,45,49)/t29-,31-,32-/m0/s1
InChIKeyXZXUNCGHAVUVIF-GOBOWQCMSA-N
MW671.72 g/mol
LogP4.48
Rot. Bonds6

About (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone

(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone (PubChem CID 177095104) has the molecular formula C37H36F3N5O4 and a molecular weight of 671.72 g/mol. Its IUPAC name is (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone.

Molecular Properties

Compound Name(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
PubChem CID177095104
Molecular FormulaC37H36F3N5O4
Molecular Weight671.72 g/mol
Exact Mass671.27
IUPAC Name(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
SMILESCc1cccc(C[C@H]2CC(=O)Nc3ccccc3CC(=O)N[C@@H](Cc3cccc(C(F)(F)F)c3)C(=O)N[C@@H](Cc3cccnc3)C(=O)N2)c1
InChIInChI=1S/C37H36F3N5O4/c1-23-7-4-8-24(15-23)17-29-21-34(47)43-30-13-3-2-11-27(30)20-33(46)44-31(18-25-9-5-12-28(16-25)37(38,39)40)36(49)45-32(35(48)42-29)19-26-10-6-14-41-22-26/h2-16,22,29,31-32H,17-21H2,1H3,(H,42,48)(H,43,47)(H,44,46)(H,45,49)/t29-,31-,32-/m0/s1
InChIKeyXZXUNCGHAVUVIF-GOBOWQCMSA-N
XLogP4.48
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.72
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
The IUPAC name of (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone (CID 177095104) is (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone.
What is the SMILES notation for (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
The canonical SMILES for (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone is Cc1cccc(C[C@H]2CC(=O)Nc3ccccc3CC(=O)N[C@@H](Cc3cccc(C(F)(F)F)c3)C(=O)N[C@@H](Cc3cccnc3)C(=O)N2)c1.
What is the InChIKey of (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
The InChIKey is XZXUNCGHAVUVIF-GOBOWQCMSA-N. The full InChI is InChI=1S/C37H36F3N5O4/c1-23-7-4-8-24(15-23)17-29-21-34(47)43-30-13-3-2-11-27(30)20-33(46)44-31(18-25-9-5-12-28(16-25)37(38,39)40)36(49)45-32(35(48)42-29)19-26-10-6-14-41-22-26/h2-16,22,29,31-32H,17-21H2,1H3,(H,42,48)(H,43,47)(H,44,46)(H,45,49)/t29-,31-,32-/m0/s1.
What are the key properties of (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone has a molecular weight of 671.72 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone is sourced from PubChem (CID 177095104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).