tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate

C34H44F3N7O6 — CID 59277929

About tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate

tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate (PubChem CID 59277929) has the molecular formula C34H44F3N7O6 and a molecular weight of 703.76 g/mol. Its IUPAC name is tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate
• PubChem CID: 59277929
• Molecular Formula: C34H44F3N7O6
• Molecular Weight: 703.76 g/mol
• Exact Mass: 703.33
• IUPAC Name: tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)CCOc2ccccc2CCCNC(=O)[C@H](CN=[N+]=[N-])NC1=O
• InChI: InChI=1S/C34H44F3N7O6/c1-21(2)28-31(47)41-25(20-40-43-38)29(45)39-15-9-12-23-11-6-7-14-27(23)49-17-16-44(32(48)50-33(3,4)5)26(30(46)42-28)19-22-10-8-13-24(18-22)34(35,36)37/h6-8,10-11,13-14,18,21,25-26,28H,9,12,15-17,19-20H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t25-,26+,28+/m0/s1
• InChIKey: HGCCLNJLTOEPHG-ZRRKCSAHSA-N
• XLogP: 4.93
• TPSA: 174.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.76
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate?

The IUPAC name of tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate (CID 59277929) is tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate.

What is the SMILES notation for tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate?

The canonical SMILES for tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)N(C(=O)OC(C)(C)C)CCOc2ccccc2CCCNC(=O)[C@H](CN=[N+]=[N-])NC1=O.

What is the InChIKey of tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate?

The InChIKey is HGCCLNJLTOEPHG-ZRRKCSAHSA-N. The full InChI is InChI=1S/C34H44F3N7O6/c1-21(2)28-31(47)41-25(20-40-43-38)29(45)39-15-9-12-23-11-6-7-14-27(23)49-17-16-44(32(48)50-33(3,4)5)26(30(46)42-28)19-22-10-8-13-24(18-22)34(35,36)37/h6-8,10-11,13-14,18,21,25-26,28H,9,12,15-17,19-20H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t25-,26+,28+/m0/s1.

What are the key properties of tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate?

tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate has a molecular weight of 703.76 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,9R,12S)-12-(azidomethyl)-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxylate is sourced from PubChem (CID 59277929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).