methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H74FN7O7 — CID 91481811

About methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91481811) has the molecular formula C56H74FN7O7 and a molecular weight of 976.25 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91481811
• Molecular Formula: C56H74FN7O7
• Molecular Weight: 976.25 g/mol
• Exact Mass: 975.56
• IUPAC Name: methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOc1ccc(N2C(c3ccc4c(c3)/N=C(/C3CCCC(C)C(C(=O)C(NC(=O)OC)C(C)C)C3)CCCC4)CCC2c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1F
• InChI: InChI=1S/C56H74FN7O7/c1-9-71-49-26-22-39(31-41(49)57)64-46(24-25-47(64)38-21-23-43-45(30-38)60-53(59-43)48-18-13-27-63(48)54(66)51(33(4)5)62-56(68)70-8)37-20-19-35-15-10-11-17-42(58-44(35)29-37)36-16-12-14-34(6)40(28-36)52(65)50(32(2)3)61-55(67)69-7/h19-23,26,29-34,36,40,46-48,50-51H,9-18,24-25,27-28H2,1-8H3,(H,59,60)(H,61,67)(H,62,68)/b58-42+
• InChIKey: SDLCNGPPMBCGPP-AWJNRWJWSA-N
• XLogP: 11.42
• TPSA: 167.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.25
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91481811) is methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOc1ccc(N2C(c3ccc4c(c3)/N=C(/C3CCCC(C)C(C(=O)C(NC(=O)OC)C(C)C)C3)CCCC4)CCC2c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1F.

What is the InChIKey of methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SDLCNGPPMBCGPP-AWJNRWJWSA-N. The full InChI is InChI=1S/C56H74FN7O7/c1-9-71-49-26-22-39(31-41(49)57)64-46(24-25-47(64)38-21-23-43-45(30-38)60-53(59-43)48-18-13-27-63(48)54(66)51(33(4)5)62-56(68)70-8)37-20-19-35-15-10-11-17-42(58-44(35)29-37)36-16-12-14-34(6)40(28-36)52(65)50(32(2)3)61-55(67)69-7/h19-23,26,29-34,36,40,46-48,50-51H,9-18,24-25,27-28H2,1-8H3,(H,59,60)(H,61,67)(H,62,68)/b58-42+.

What are the key properties of methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 976.25 g/mol, XLogP of 11.42, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91481811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).