tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate

C44H55N7O5 — CID 159693574

About tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate

tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate (PubChem CID 159693574) has the molecular formula C44H55N7O5 and a molecular weight of 761.97 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate
• PubChem CID: 159693574
• Molecular Formula: C44H55N7O5
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.43
• IUPAC Name: tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate
• SMILES: CC(CC1(C(=O)N2CCC[C@H]2c2nc3ccc(C#Cc4ccc5nc([C@@H]6CCCN6C(=O)C6(NC(=O)OC(C)(C)C)CC6)[nH]c5c4)cc3[nH]2)CC1)OC(C)(C)C
• InChI: InChI=1S/C44H55N7O5/c1-27(55-41(2,3)4)26-43(18-19-43)38(52)50-22-8-10-34(50)36-45-30-16-14-28(24-32(30)47-36)12-13-29-15-17-31-33(25-29)48-37(46-31)35-11-9-23-51(35)39(53)44(20-21-44)49-40(54)56-42(5,6)7/h14-17,24-25,27,34-35H,8-11,18-23,26H2,1-7H3,(H,45,47)(H,46,48)(H,49,54)/t27?,34-,35-/m0/s1
• InChIKey: MWSICVMIXMMYQV-FMOXKUJESA-N
• XLogP: 7.60
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate (CID 159693574) is tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate is CC(CC1(C(=O)N2CCC[C@H]2c2nc3ccc(C#Cc4ccc5nc([C@@H]6CCCN6C(=O)C6(NC(=O)OC(C)(C)C)CC6)[nH]c5c4)cc3[nH]2)CC1)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

The InChIKey is MWSICVMIXMMYQV-FMOXKUJESA-N. The full InChI is InChI=1S/C44H55N7O5/c1-27(55-41(2,3)4)26-43(18-19-43)38(52)50-22-8-10-34(50)36-45-30-16-14-28(24-32(30)47-36)12-13-29-15-17-31-33(25-29)48-37(46-31)35-11-9-23-51(35)39(53)44(20-21-44)49-40(54)56-42(5,6)7/h14-17,24-25,27,34-35H,8-11,18-23,26H2,1-7H3,(H,45,47)(H,46,48)(H,49,54)/t27?,34-,35-/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate has a molecular weight of 761.97 g/mol, XLogP of 7.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-2-[6-[2-[2-[(2S)-1-[1-[2-[(2-methylpropan-2-yl)oxy]propyl]cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate is sourced from PubChem (CID 159693574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).