methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C44H49FN8O5 — CID 70877698

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 70877698) has the molecular formula C44H49FN8O5 and a molecular weight of 788.93 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 70877698
• Molecular Formula: C44H49FN8O5
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.38
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)nc54)c3)c(F)c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C44H49FN8O5/c1-25(2)37(46)42(54)52-18-5-7-36(52)41-48-33-15-13-29-22-26(9-14-31(29)39(33)50-41)8-10-27-11-12-30(23-32(27)45)34-24-47-40(49-34)35-6-4-19-53(35)43(55)38(51-44(56)57-3)28-16-20-58-21-17-28/h9,11-15,22-25,28,35-38H,4-7,16-21,46H2,1-3H3,(H,47,49)(H,48,50)(H,51,56)/t35-,36-,37-,38-/m0/s1
• InChIKey: LCYJQRUNJXKDSH-ZQWQDMLBSA-N
• XLogP: 6.11
• TPSA: 171.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	6.11
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 methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 70877698) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)nc54)c3)c(F)c2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is LCYJQRUNJXKDSH-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H49FN8O5/c1-25(2)37(46)42(54)52-18-5-7-36(52)41-48-33-15-13-29-22-26(9-14-31(29)39(33)50-41)8-10-27-11-12-30(23-32(27)45)34-24-47-40(49-34)35-6-4-19-53(35)43(55)38(51-44(56)57-3)28-16-20-58-21-17-28/h9,11-15,22-25,28,35-38H,4-7,16-21,46H2,1-3H3,(H,47,49)(H,48,50)(H,51,56)/t35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 788.93 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 70877698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).