[(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C44H52N8O6 — CID 67346405

About [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67346405) has the molecular formula C44H52N8O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67346405
• Molecular Formula: C44H52N8O6
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.40
• IUPAC Name: [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CC(C)CC1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C44H52N8O6/c1-23(2)36(49-43(55)58-8)41(53)51-21-25(5)18-35(51)40-46-32-16-13-29-19-27(11-14-30(29)37(32)48-40)9-10-28-12-15-31-33(20-28)47-39(45-31)34-17-26(6)22-52(34)42(54)38(24(3)4)50(7)44(56)57/h11-16,19-20,23-26,34-36,38H,17-18,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t25?,26-,34-,35?,36-,38-/m0/s1
• InChIKey: UYKFIULWALFQBO-ABWNTWSESA-N
• XLogP: 6.83
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
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 [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67346405) is [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CC(C)CC1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is UYKFIULWALFQBO-ABWNTWSESA-N. The full InChI is InChI=1S/C44H52N8O6/c1-23(2)36(49-43(55)58-8)41(53)51-21-25(5)18-35(51)40-46-32-16-13-29-19-27(11-14-30(29)37(32)48-40)9-10-28-12-15-31-33(20-28)47-39(45-31)34-17-26(6)22-52(34)42(54)38(24(3)4)50(7)44(56)57/h11-16,19-20,23-26,34-36,38H,17-18,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t25?,26-,34-,35?,36-,38-/m0/s1.

What are the key properties of [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 788.95 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67346405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).