[(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C41H45FN8O6 — CID 67346838

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

[(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67346838) has the molecular formula C41H45FN8O6 and a molecular weight of 764.86 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67346838
• Molecular Formula: C41H45FN8O6
• Molecular Weight: 764.86 g/mol
• Exact Mass: 764.34
• IUPAC Name: [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2c(ccc3cc(C#Cc4cc(F)c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C41H45FN8O6/c1-21(2)32(47-40(53)54)38(51)49-16-7-9-31(49)37-44-29-20-24(19-27(42)35(29)46-37)11-10-23-12-14-26-25(18-23)13-15-28-34(26)45-36(43-28)30-8-6-17-50(30)39(52)33(22(3)4)48-41(55)56-5/h12-15,18-22,30-33,47H,6-9,16-17H2,1-5H3,(H,43,45)(H,44,46)(H,48,55)(H,53,54)/t30?,31-,32-,33-/m0/s1
• InChIKey: IQWJQQCWWSFLRE-UCJDAUIDSA-N
• XLogP: 6.13
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.86
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
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)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67346838) is [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2c(ccc3cc(C#Cc4cc(F)c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)ccc32)[nH]1)C(C)C.

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

The InChIKey is IQWJQQCWWSFLRE-UCJDAUIDSA-N. The full InChI is InChI=1S/C41H45FN8O6/c1-21(2)32(47-40(53)54)38(51)49-16-7-9-31(49)37-44-29-20-24(19-27(42)35(29)46-37)11-10-23-12-14-26-25(18-23)13-15-28-34(26)45-36(43-28)30-8-6-17-50(30)39(52)33(22(3)4)48-41(55)56-5/h12-15,18-22,30-33,47H,6-9,16-17H2,1-5H3,(H,43,45)(H,44,46)(H,48,55)(H,53,54)/t30?,31-,32-,33-/m0/s1.

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

[(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 764.86 g/mol, XLogP of 6.13, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67346838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).