tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate

C44H55F5N6O8Si — CID 178163561

About tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate (PubChem CID 178163561) has the molecular formula C44H55F5N6O8Si and a molecular weight of 919.03 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
• PubChem CID: 178163561
• Molecular Formula: C44H55F5N6O8Si
• Molecular Weight: 919.03 g/mol
• Exact Mass: 918.38
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
• SMILES: Cc1c(-c2cnco2)nc2c3c(nc(-c4cc(NC(=O)OC(C)(C)C)cc(F)c4OC(F)(F)F)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](CO[Si](C)(C)C(C)(C)C)(CN21)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H55F5N6O8Si/c1-22-29-30-36(52-32(22)28-18-50-21-58-28)54-19-43(20-59-64(12,13)42(9,10)11)15-14-27(55(43)39(57)63-41(6,7)8)34(54)23(2)60-37(30)53-33(31(29)46)25-16-24(51-38(56)62-40(3,4)5)17-26(45)35(25)61-44(47,48)49/h16-18,21,23,27,34H,14-15,19-20H2,1-13H3,(H,51,56)/t23-,27-,34+,43+/m0/s1
• InChIKey: SKXUGSDCTMWONS-WGKQHADBSA-N
• XLogP: 10.91
• TPSA: 150.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.03
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate (CID 178163561) is tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate is Cc1c(-c2cnco2)nc2c3c(nc(-c4cc(NC(=O)OC(C)(C)C)cc(F)c4OC(F)(F)F)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](CO[Si](C)(C)C(C)(C)C)(CN21)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

The InChIKey is SKXUGSDCTMWONS-WGKQHADBSA-N. The full InChI is InChI=1S/C44H55F5N6O8Si/c1-22-29-30-36(52-32(22)28-18-50-21-58-28)54-19-43(20-59-64(12,13)42(9,10)11)15-14-27(55(43)39(57)63-41(6,7)8)34(54)23(2)60-37(30)53-33(31(29)46)25-16-24(51-38(56)62-40(3,4)5)17-26(45)35(25)61-44(47,48)49/h16-18,21,23,27,34H,14-15,19-20H2,1-13H3,(H,51,56)/t23-,27-,34+,43+/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate has a molecular weight of 919.03 g/mol, XLogP of 10.91, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-14-fluoro-13-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethoxy)phenyl]-9,16-dimethyl-17-(1,3-oxazol-5-yl)-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate is sourced from PubChem (CID 178163561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).