[(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid

C48H54N8O6 — CID 67048180

About [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid

[(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid (PubChem CID 67048180) has the molecular formula C48H54N8O6 and a molecular weight of 839.01 g/mol. Its IUPAC name is [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid
• PubChem CID: 67048180
• Molecular Formula: C48H54N8O6
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.42
• IUPAC Name: [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](C(C)C)N(C)C(=O)O)nc3-4)ccc1-2)C(C)C
• InChI: InChI=1S/C48H54N8O6/c1-23(2)39(53-47(59)62-6)45(57)55-35-19-29(35)21-37(55)43-49-33-15-11-27-17-25(9-13-31(27)40(33)51-43)7-8-26-10-14-32-28(18-26)12-16-34-41(32)52-44(50-34)38-22-30-20-36(30)56(38)46(58)42(24(3)4)54(5)48(60)61/h9-10,13-14,17-18,23-24,29-30,35-39,42H,11-12,15-16,19-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,60,61)/t29-,30+,35+,36+,37-,38-,39-,42-/m0/s1
• InChIKey: FNLIGUWMHLTYRO-WWSJVEEXSA-N
• XLogP: 6.40
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	6.40
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-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid (CID 67048180) is [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid.

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

The canonical SMILES for [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](C(C)C)N(C)C(=O)O)nc3-4)ccc1-2)C(C)C.

What is the InChIKey of [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid?

The InChIKey is FNLIGUWMHLTYRO-WWSJVEEXSA-N. The full InChI is InChI=1S/C48H54N8O6/c1-23(2)39(53-47(59)62-6)45(57)55-35-19-29(35)21-37(55)43-49-33-15-11-27-17-25(9-13-31(27)40(33)51-43)7-8-26-10-14-32-28(18-26)12-16-34-41(32)52-44(50-34)38-22-30-20-36(30)56(38)46(58)42(24(3)4)54(5)48(60)61/h9-10,13-14,17-18,23-24,29-30,35-39,42H,11-12,15-16,19-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,60,61)/t29-,30+,35+,36+,37-,38-,39-,42-/m0/s1.

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

[(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid has a molecular weight of 839.01 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R,3S,5R)-3-[7-[2-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-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]-methylcarbamic acid is sourced from PubChem (CID 67048180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).