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

C41H47N5O6 — CID 159645008

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

tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159645008) has the molecular formula C41H47N5O6 and a molecular weight of 705.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 159645008
• Molecular Formula: C41H47N5O6
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.35
• IUPAC Name: tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OCC2=C3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)C1
• InChI: InChI=1S/C41H47N5O6/c1-40(2,3)51-38(47)45-15-7-9-33(45)31-17-26(20-42-31)24-11-13-27-29-23-50-36-19-25(12-14-28(36)30(29)22-49-35(27)18-24)32-21-43-37(44-32)34-10-8-16-46(34)39(48)52-41(4,5)6/h11-14,18-21,33-34H,7-10,15-17,22-23H2,1-6H3,(H,43,44)/t33-,34-/m0/s1
• InChIKey: VETPFHQNDHIAMD-HEVIKAOCSA-N
• XLogP: 8.43
• TPSA: 118.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
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 (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 159645008) is tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)OCC2=C3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)C1.

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

The InChIKey is VETPFHQNDHIAMD-HEVIKAOCSA-N. The full InChI is InChI=1S/C41H47N5O6/c1-40(2,3)51-38(47)45-15-7-9-33(45)31-17-26(20-42-31)24-11-13-27-29-23-50-36-19-25(12-14-28(36)30(29)22-49-35(27)18-24)32-21-43-37(44-32)34-10-8-16-46(34)39(48)52-41(4,5)6/h11-14,18-21,33-34H,7-10,15-17,22-23H2,1-6H3,(H,43,44)/t33-,34-/m0/s1.

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

tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 705.86 g/mol, XLogP of 8.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159645008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).