methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C39H44N8O6 — CID 53241424

About methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 53241424) has the molecular formula C39H44N8O6 and a molecular weight of 720.83 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 53241424
• Molecular Formula: C39H44N8O6
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.34
• IUPAC Name: methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CCCN6C(=O)C(C)(C)NC(=O)OC)[nH]c5c4)cc3)[nH]2)N(C(=O)C(C)(C)NC(=O)OC)C1
• InChI: InChI=1S/C39H44N8O6/c1-23-19-31(47(22-23)35(49)39(4,5)45-37(51)53-7)32-40-21-29(43-32)26-15-12-24(13-16-26)10-11-25-14-17-27-28(20-25)42-33(41-27)30-9-8-18-46(30)34(48)38(2,3)44-36(50)52-6/h12-17,20-21,30-31H,1,8-9,18-19,22H2,2-7H3,(H,40,43)(H,41,42)(H,44,50)(H,45,51)/t30-,31-/m0/s1
• InChIKey: BBUZAYSBFDEUIX-CONSDPRKSA-N
• XLogP: 5.12
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 53241424) is methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is C=C1C[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CCCN6C(=O)C(C)(C)NC(=O)OC)[nH]c5c4)cc3)[nH]2)N(C(=O)C(C)(C)NC(=O)OC)C1.

What is the InChIKey of methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is BBUZAYSBFDEUIX-CONSDPRKSA-N. The full InChI is InChI=1S/C39H44N8O6/c1-23-19-31(47(22-23)35(49)39(4,5)45-37(51)53-7)32-40-21-29(43-32)26-15-12-24(13-16-26)10-11-25-14-17-27-28(20-25)42-33(41-27)30-9-8-18-46(30)34(48)38(2,3)44-36(50)52-6/h12-17,20-21,30-31H,1,8-9,18-19,22H2,2-7H3,(H,40,43)(H,41,42)(H,44,50)(H,45,51)/t30-,31-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 720.83 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-methylpropanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53241424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).