tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C45H56N4O6 — CID 118314403

About tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118314403) has the molecular formula C45H56N4O6 and a molecular weight of 748.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 118314403
• Molecular Formula: C45H56N4O6
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.42
• IUPAC Name: tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)c3c2CCC32CCCC2)cc1
• InChI: InChI=1S/C45H56N4O6/c1-43(2,3)54-41(52)48-27-9-11-36(48)39(50)46-31-17-13-29(14-18-31)33-21-22-34(38-35(33)23-26-45(38)24-7-8-25-45)30-15-19-32(20-16-30)47-40(51)37-12-10-28-49(37)42(53)55-44(4,5)6/h13-22,36-37H,7-12,23-28H2,1-6H3,(H,46,50)(H,47,51)/t36-,37-/m0/s1
• InChIKey: BJLDFDOFYZLDLJ-BCRBLDSWSA-N
• XLogP: 9.45
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 118314403) is tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)c3c2CCC32CCCC2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is BJLDFDOFYZLDLJ-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H56N4O6/c1-43(2,3)54-41(52)48-27-9-11-36(48)39(50)46-31-17-13-29(14-18-31)33-21-22-34(38-35(33)23-26-45(38)24-7-8-25-45)30-15-19-32(20-16-30)47-40(51)37-12-10-28-49(37)42(53)55-44(4,5)6/h13-22,36-37H,7-12,23-28H2,1-6H3,(H,46,50)(H,47,51)/t36-,37-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 748.96 g/mol, XLogP of 9.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118314403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).