Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C₄₆H₄₈F₇N₇O₅S — CID 176919687

About Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 176919687) has the molecular formula C₄₆H₄₈F₇N₇O₅S and a molecular weight of 943.99 g/mol. Its IUPAC name is tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• PubChem CID: 176919687
• Molecular Formula: C₄₆H₄₈F₇N₇O₅S
• Molecular Weight: 943.99 g/mol
• Exact Mass: 943.33
• IUPAC Name: tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• SMILES: C=C1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](CC)CN2c2nc(OC[C@@]34CCCN3CC(=C(F)F)C4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(C(F)(F)F)c1c23
• InChI: InChI=1S/C46H48F7N7O5S/c1-9-24-19-59-25(20-60(24)42(62)65-44(6,7)8)15-22(2)29-32-35(55-40(56-38(32)59)63-21-45-13-10-14-58(45)18-23(16-45)37(49)50)34(48)31(33(29)46(51,52)53)26-11-12-28(47)36-30(26)27(17-54)39(66-36)57-41(61)64-43(3,4)5/h11-12,24-25H,2,9-10,13-16,18-21H2,1,3-8H3,(H,57,61)/t24-,25-,45+/m1/s1
• InChIKey: UTIVEAPTZRXRQL-NIDBXKQTSA-N
• XLogP: 11.42
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.99
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The IUPAC name of Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 176919687) is tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

What is the SMILES notation for Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The canonical SMILES for Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is C=C1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](CC)CN2c2nc(OC[C@@]34CCCN3CC(=C(F)F)C4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(C(F)(F)F)c1c23.

What is the InChIKey of Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The InChIKey is UTIVEAPTZRXRQL-NIDBXKQTSA-N. The full InChI is InChI=1S/C46H48F7N7O5S/c1-9-24-19-59-25(20-60(24)42(62)65-44(6,7)8)15-22(2)29-32-35(55-40(56-38(32)59)63-21-45-13-10-14-58(45)18-23(16-45)37(49)50)34(48)31(33(29)46(51,52)53)26-11-12-28(47)36-30(26)27(17-54)39(66-36)57-41(61)64-43(3,4)5/h11-12,24-25H,2,9-10,13-16,18-21H2,1,3-8H3,(H,57,61)/t24-,25-,45+/m1/s1.

What are the key properties of Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 943.99 g/mol, XLogP of 11.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 176919687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176919687 — identifiers, structure, computed properties (public domain)

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