tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C48H62N8O6 — CID 58348724

About tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58348724) has the molecular formula C48H62N8O6 and a molecular weight of 847.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58348724
• Molecular Formula: C48H62N8O6
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.48
• IUPAC Name: tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC1CCC1)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC5CCC5)NC(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C48H62N8O6/c1-47(2,3)61-45(59)53-37(27-29-11-7-12-29)43(57)55-23-9-15-39(55)41-49-33-21-19-31(25-35(33)51-41)17-18-32-20-22-34-36(26-32)52-42(50-34)40-16-10-24-56(40)44(58)38(28-30-13-8-14-30)54-46(60)62-48(4,5)6/h19-22,25-26,29-30,37-40H,7-16,23-24,27-28H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,38?,39-,40-/m0/s1
• InChIKey: TYLDJYSZQHWEJB-SXWICGLRSA-N
• XLogP: 8.33
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58348724) is tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC1CCC1)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC5CCC5)NC(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1.

What is the InChIKey of tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is TYLDJYSZQHWEJB-SXWICGLRSA-N. The full InChI is InChI=1S/C48H62N8O6/c1-47(2,3)61-45(59)53-37(27-29-11-7-12-29)43(57)55-23-9-15-39(55)41-49-33-21-19-31(25-35(33)51-41)17-18-32-20-22-34-36(26-32)52-42(50-34)40-16-10-24-56(40)44(58)38(28-30-13-8-14-30)54-46(60)62-48(4,5)6/h19-22,25-26,29-30,37-40H,7-16,23-24,27-28H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,38?,39-,40-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 847.07 g/mol, XLogP of 8.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-cyclobutyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58348724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).