tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C41H46N6O6 — CID 130296654

About tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 130296654) has the molecular formula C41H46N6O6 and a molecular weight of 718.86 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 130296654
• Molecular Formula: C41H46N6O6
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.35
• IUPAC Name: tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCC2=C3COc3cc(-c4cnc([C@@H]5C[C@H]6CC6N5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C41H46N6O6/c1-40(2,3)52-38(48)46-13-7-8-31(46)36-42-18-29(44-36)22-9-11-25-27-21-51-35-17-23(10-12-26(35)28(27)20-50-34(25)16-22)30-19-43-37(45-30)33-15-24-14-32(24)47(33)39(49)53-41(4,5)6/h9-12,16-19,24,31-33H,7-8,13-15,20-21H2,1-6H3,(H,42,44)(H,43,45)/t24-,31+,32?,33+/m1/s1
• InChIKey: OJFXUQWRTPZIFF-RTEVEIKASA-N
• XLogP: 8.30
• TPSA: 134.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 130296654) is tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCC2=C3COc3cc(-c4cnc([C@@H]5C[C@H]6CC6N5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is OJFXUQWRTPZIFF-RTEVEIKASA-N. The full InChI is InChI=1S/C41H46N6O6/c1-40(2,3)52-38(48)46-13-7-8-31(46)36-42-18-29(44-36)22-9-11-25-27-21-51-35-17-23(10-12-26(35)28(27)20-50-34(25)16-22)30-19-43-37(45-30)33-15-24-14-32(24)47(33)39(49)53-41(4,5)6/h9-12,16-19,24,31-33H,7-8,13-15,20-21H2,1-6H3,(H,42,44)(H,43,45)/t24-,31+,32?,33+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 718.86 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[5-[8-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 130296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).