tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate

C38H41F7N6O6S — CID 175916553

About tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 175916553) has the molecular formula C38H41F7N6O6S and a molecular weight of 842.83 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 175916553
• Molecular Formula: C38H41F7N6O6S
• Molecular Weight: 842.83 g/mol
• Exact Mass: 842.27
• IUPAC Name: tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(C(F)(F)F)cc4c(O[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C38H41F7N6O6S/c1-35(2,3)56-33(52)49-32-47-28-19(8-9-22(40)29(28)58-32)25-21(38(43,44)45)12-20-27(26(25)42)46-31(54-17-37-10-7-11-51(37)14-18(39)13-37)48-30(20)55-24-16-50(15-23(24)41)34(53)57-36(4,5)6/h8-9,12,18,23-24H,7,10-11,13-17H2,1-6H3,(H,47,49,52)/t18-,23+,24+,37+/m1/s1
• InChIKey: XCIUMOPAVXXCRF-QMTDHWPDSA-N
• XLogP: 8.84
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.83
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate (CID 175916553) is tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc2c(-c3c(C(F)(F)F)cc4c(O[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is XCIUMOPAVXXCRF-QMTDHWPDSA-N. The full InChI is InChI=1S/C38H41F7N6O6S/c1-35(2,3)56-33(52)49-32-47-28-19(8-9-22(40)29(28)58-32)25-21(38(43,44)45)12-20-27(26(25)42)46-31(54-17-37-10-7-11-51(37)14-18(39)13-37)48-30(20)55-24-16-50(15-23(24)41)34(53)57-36(4,5)6/h8-9,12,18,23-24H,7,10-11,13-17H2,1-6H3,(H,47,49,52)/t18-,23+,24+,37+/m1/s1.

What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 842.83 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 175916553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).