methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H49FN8O6 — CID 58384732

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58384732) has the molecular formula C44H49FN8O6 and a molecular weight of 804.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58384732
• Molecular Formula: C44H49FN8O6
• Molecular Weight: 804.92 g/mol
• Exact Mass: 804.38
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)ccc1-2)C(C)C
• InChI: InChI=1S/C44H49FN8O6/c1-20(2)35(50-43(56)58-5)41(54)52-31-16-25(31)18-33(52)39-46-29-12-10-24-13-22(9-11-27(24)37(29)48-39)7-8-23-14-28(45)38-30(15-23)47-40(49-38)34-19-26-17-32(26)53(34)42(55)36(21(3)4)51-44(57)59-6/h9,11,13-15,20-21,25-26,31-36H,10,12,16-19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,26-,31-,32-,33+,34+,35+,36+/m1/s1
• InChIKey: RVOHLBLKUSKJCT-QUYURZQOSA-N
• XLogP: 5.68
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.92
LogP ≤ 5	5.68
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-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58384732) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RVOHLBLKUSKJCT-QUYURZQOSA-N. The full InChI is InChI=1S/C44H49FN8O6/c1-20(2)35(50-43(56)58-5)41(54)52-31-16-25(31)18-33(52)39-46-29-12-10-24-13-22(9-11-27(24)37(29)48-39)7-8-23-14-28(45)38-30(15-23)47-40(49-38)34-19-26-17-32(26)53(34)42(55)36(21(3)4)51-44(57)59-6/h9,11,13-15,20-21,25-26,31-36H,10,12,16-19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,26-,31-,32-,33+,34+,35+,36+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 804.92 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58384732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).