tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate

C46H56F2N8O6 — CID 163767054

About tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate (PubChem CID 163767054) has the molecular formula C46H56F2N8O6 and a molecular weight of 855.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
• PubChem CID: 163767054
• Molecular Formula: C46H56F2N8O6
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.43
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
• SMILES: C=C(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c5c4)ccc32)[nH]1
• InChI: InChI=1S/C46H56F2N8O6/c1-24(2)35(53-42(59)61-44(5,6)7)40(57)55-19-11-12-33(55)38-50-31-18-15-28-20-26(13-16-29(28)37(31)52-38)27-14-17-30-32(21-27)51-39(49-30)34-22-46(47,48)23-56(34)41(58)36(25(3)4)54-43(60)62-45(8,9)10/h13-18,20-21,25,33-36H,1,11-12,19,22-23H2,2-10H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,35-,36-/m0/s1
• InChIKey: MDFLFJSYRQWUHV-ZYADHFCISA-N
• XLogP: 8.85
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate (CID 163767054) is tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate is C=C(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c5c4)ccc32)[nH]1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The InChIKey is MDFLFJSYRQWUHV-ZYADHFCISA-N. The full InChI is InChI=1S/C46H56F2N8O6/c1-24(2)35(53-42(59)61-44(5,6)7)40(57)55-19-11-12-33(55)38-50-31-18-15-28-20-26(13-16-29(28)37(31)52-38)27-14-17-30-32(21-27)51-39(49-30)34-22-46(47,48)23-56(34)41(58)36(25(3)4)54-43(60)62-45(8,9)10/h13-18,20-21,25,33-36H,1,11-12,19,22-23H2,2-10H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t33-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 855.00 g/mol, XLogP of 8.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 163767054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).