tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C49H58N4O4 — CID 158200481

About tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158200481) has the molecular formula C49H58N4O4 and a molecular weight of 767.03 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158200481
• Molecular Formula: C49H58N4O4
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.45
• IUPAC Name: tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](C2=Nc3ccc(-c4ccc(-c5ccc(C6=CN=C([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)C6)cc5)c5c4C4CCC5C4)cc3C2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C49H58N4O4/c1-28-21-43(52(27-28)46(54)56-48(3,4)5)41-24-35-22-32(16-19-39(35)51-41)38-18-17-37(44-33-14-15-34(23-33)45(38)44)31-12-10-30(11-13-31)36-25-40(50-26-36)42-20-9-29(2)53(42)47(55)57-49(6,7)8/h10-13,16-19,22,26,28-29,33-34,42-43H,9,14-15,20-21,23-25,27H2,1-8H3/t28-,29-,33?,34?,42-,43-/m0/s1
• InChIKey: TUUKFVRITRNFFM-VADCVCQPSA-N
• XLogP: 11.63
• 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	767.03
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 158200481) is tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](C2=Nc3ccc(-c4ccc(-c5ccc(C6=CN=C([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)C6)cc5)c5c4C4CCC5C4)cc3C2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is TUUKFVRITRNFFM-VADCVCQPSA-N. The full InChI is InChI=1S/C49H58N4O4/c1-28-21-43(52(27-28)46(54)56-48(3,4)5)41-24-35-22-32(16-19-39(35)51-41)38-18-17-37(44-33-14-15-34(23-33)45(38)44)31-12-10-30(11-13-31)36-25-40(50-26-36)42-20-9-29(2)53(42)47(55)57-49(6,7)8/h10-13,16-19,22,26,28-29,33-34,42-43H,9,14-15,20-21,23-25,27H2,1-8H3/t28-,29-,33?,34?,42-,43-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 767.03 g/mol, XLogP of 11.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-methyl-5-[4-[4-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158200481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).