tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C51H62N4O4 — CID 159346951

About tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159346951) has the molecular formula C51H62N4O4 and a molecular weight of 795.08 g/mol. Its IUPAC name is tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 159346951
• Molecular Formula: C51H62N4O4
• Molecular Weight: 795.08 g/mol
• Exact Mass: 794.48
• IUPAC Name: tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1CC(C2=NC=C(c3ccc(-c4ccc(-c5ccc6c(c5)CC(C5C[C@H](C)CN5C(=O)OC(C)(C)C)=N6)c5c4CC4(CCCC4)C5)cc3)C2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C51H62N4O4/c1-31-21-45(54(29-31)47(56)58-49(3,4)5)43-25-37(28-52-43)33-11-13-34(14-12-33)38-16-17-39(41-27-51(26-40(38)41)19-9-10-20-51)35-15-18-42-36(23-35)24-44(53-42)46-22-32(2)30-55(46)48(57)59-50(6,7)8/h11-18,23,28,31-32,45-46H,9-10,19-22,24-27,29-30H2,1-8H3/t31-,32-,45?,46?/m0/s1
• InChIKey: PFNUOUUVXNMJGX-HEPIMWSBSA-N
• XLogP: 11.78
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.08
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 159346951) is tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1CC(C2=NC=C(c3ccc(-c4ccc(-c5ccc6c(c5)CC(C5C[C@H](C)CN5C(=O)OC(C)(C)C)=N6)c5c4CC4(CCCC4)C5)cc3)C2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is PFNUOUUVXNMJGX-HEPIMWSBSA-N. The full InChI is InChI=1S/C51H62N4O4/c1-31-21-45(54(29-31)47(56)58-49(3,4)5)43-25-37(28-52-43)33-11-13-34(14-12-33)38-16-17-39(41-27-51(26-40(38)41)19-9-10-20-51)35-15-18-42-36(23-35)24-44(53-42)46-22-32(2)30-55(46)48(57)59-50(6,7)8/h11-18,23,28,31-32,45-46H,9-10,19-22,24-27,29-30H2,1-8H3/t31-,32-,45?,46?/m0/s1.

What are the key properties of tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 795.08 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-methyl-2-[5-[7-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159346951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).