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]-17-(1-hydroxyethyl)-9,16-dimethyl-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

C43H58F5N5O8Si — CID 178163681

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]-17-(1-hydroxyethyl)-9,16-dimethyl-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]-17-(1-hydroxyethyl)-9,16-dimethyl-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 178163681) has the molecular formula C43H58F5N5O8Si and a molecular weight of 896.04 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]-17-(1-hydroxyethyl)-9,16-dimethyl-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]-17-(1-hydroxyethyl)-9,16-dimethyl-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: 178163681
• Molecular Formula: C43H58F5N5O8Si
• Molecular Weight: 896.04 g/mol
• Exact Mass: 895.40
• 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]-17-(1-hydroxyethyl)-9,16-dimethyl-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(C(C)O)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/C43H58F5N5O8Si/c1-21-28-29-35(50-31(21)22(2)54)52-19-42(20-57-62(13,14)41(10,11)12)16-15-27(53(42)38(56)61-40(7,8)9)33(52)23(3)58-36(29)51-32(30(28)45)25-17-24(49-37(55)60-39(4,5)6)18-26(44)34(25)59-43(46,47)48/h17-18,22-23,27,33,54H,15-16,19-20H2,1-14H3,(H,49,55)/t22?,23-,27-,33+,42+/m0/s1
• InChIKey: IWJZGDOKTUXAEY-PUWYVVCRSA-N
• XLogP: 10.31
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.04
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-17-(1-hydroxyethyl)-9,16-dimethyl-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]-17-(1-hydroxyethyl)-9,16-dimethyl-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 178163681) 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]-17-(1-hydroxyethyl)-9,16-dimethyl-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]-17-(1-hydroxyethyl)-9,16-dimethyl-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]-17-(1-hydroxyethyl)-9,16-dimethyl-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(C(C)O)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]-17-(1-hydroxyethyl)-9,16-dimethyl-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 IWJZGDOKTUXAEY-PUWYVVCRSA-N. The full InChI is InChI=1S/C43H58F5N5O8Si/c1-21-28-29-35(50-31(21)22(2)54)52-19-42(20-57-62(13,14)41(10,11)12)16-15-27(53(42)38(56)61-40(7,8)9)33(52)23(3)58-36(29)51-32(30(28)45)25-17-24(49-37(55)60-39(4,5)6)18-26(44)34(25)59-43(46,47)48/h17-18,22-23,27,33,54H,15-16,19-20H2,1-14H3,(H,49,55)/t22?,23-,27-,33+,42+/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]-17-(1-hydroxyethyl)-9,16-dimethyl-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]-17-(1-hydroxyethyl)-9,16-dimethyl-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 896.04 g/mol, XLogP of 10.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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]-17-(1-hydroxyethyl)-9,16-dimethyl-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 178163681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).