tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C47H52F2N4O4 — CID 157256606

About tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157256606) has the molecular formula C47H52F2N4O4 and a molecular weight of 774.95 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 157256606
• Molecular Formula: C47H52F2N4O4
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.40
• IUPAC Name: tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)=N5)c4c3C3CCC3C4)cc2)C1
• InChI: InChI=1S/C47H52F2N4O4/c1-46(2,3)56-44(54)52-24-32(48)21-41(52)39-20-31(23-50-39)26-7-9-27(10-8-26)35-15-14-34(37-18-29-11-13-36(29)43(35)37)28-12-16-38-30(17-28)19-40(51-38)42-22-33(49)25-53(42)45(55)57-47(4,5)6/h7-10,12,14-17,23,29,32-33,36,41-42H,11,13,18-22,24-25H2,1-6H3/t29?,32-,33-,36?,41-,42-/m0/s1
• InChIKey: PODDNCMUBPIEFA-XTXFTROFSA-N
• XLogP: 10.58
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 157256606) is tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4C[C@H](F)CN4C(=O)OC(C)(C)C)=N5)c4c3C3CCC3C4)cc2)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is PODDNCMUBPIEFA-XTXFTROFSA-N. The full InChI is InChI=1S/C47H52F2N4O4/c1-46(2,3)56-44(54)52-24-32(48)21-41(52)39-20-31(23-50-39)26-7-9-27(10-8-26)35-15-14-34(37-18-29-11-13-36(29)43(35)37)28-12-16-38-30(17-28)19-40(51-38)42-22-33(49)25-53(42)45(55)57-47(4,5)6/h7-10,12,14-17,23,29,32-33,36,41-42H,11,13,18-22,24-25H2,1-6H3/t29?,32-,33-,36?,41-,42-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 774.95 g/mol, XLogP of 10.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157256606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).