tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C42H47ClFN7O6S — CID 167294886

About tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 167294886) has the molecular formula C42H47ClFN7O6S and a molecular weight of 832.40 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 167294886
• Molecular Formula: C42H47ClFN7O6S
• Molecular Weight: 832.40 g/mol
• Exact Mass: 831.30
• IUPAC Name: tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2cccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c2c1C#N
• InChI: InChI=1S/C42H47ClFN7O6S/c1-40(2,3)56-38(52)48-36-24(18-45)28-23(10-7-11-27(28)58-36)29-31(43)34-30-33(32(29)44)46-37(55-21-42-14-8-16-49(42)17-9-15-42)47-35(30)50-19-22-12-13-25(26(50)20-54-34)51(22)39(53)57-41(4,5)6/h7,10-11,22,25-26H,8-9,12-17,19-21H2,1-6H3,(H,48,52)/t22-,25+,26-/m1/s1
• InChIKey: OQHNQFWBHSEDDR-ZSQFBXSQSA-N
• XLogP: 8.88
• TPSA: 142.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.40
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 167294886) is tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CC(C)(C)OC(=O)Nc1sc2cccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c2c1C#N.

What is the InChIKey of tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is OQHNQFWBHSEDDR-ZSQFBXSQSA-N. The full InChI is InChI=1S/C42H47ClFN7O6S/c1-40(2,3)56-38(52)48-36-24(18-45)28-23(10-7-11-27(28)58-36)29-31(43)34-30-33(32(29)44)46-37(55-21-42-14-8-16-49(42)17-9-15-42)47-35(30)50-19-22-12-13-25(26(50)20-54-34)51(22)39(53)57-41(4,5)6/h7,10-11,22,25-26H,8-9,12-17,19-21H2,1-6H3,(H,48,52)/t22-,25+,26-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 832.40 g/mol, XLogP of 8.88, 5 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)-12-chloro-13-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 167294886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).