methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C48H61N7O6 — CID 123250411

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 123250411) has the molecular formula C48H61N7O6 and a molecular weight of 832.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 123250411
• Molecular Formula: C48H61N7O6
• Molecular Weight: 832.06 g/mol
• Exact Mass: 831.47
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)c(C)c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C48H61N7O6/c1-26(2)42(52(8)47(58)60-10)45(56)54-24-28(5)20-39(54)41-30(7)35-22-33(16-18-36(35)49-41)31-12-14-32(15-13-31)34-17-19-37-38(23-34)51-44(50-37)40-21-29(6)25-55(40)46(57)43(27(3)4)53(9)48(59)61-11/h12-19,22-23,26-29,39-40,42-43,49H,20-21,24-25H2,1-11H3,(H,50,51)/t28-,29-,39-,40-,42-,43-/m0/s1
• InChIKey: DAAJFLXUAGFSAW-FVUMAWLISA-N
• XLogP: 8.95
• TPSA: 144.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.06
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 123250411) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is COC(=O)N(C)[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)c(C)c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is DAAJFLXUAGFSAW-FVUMAWLISA-N. The full InChI is InChI=1S/C48H61N7O6/c1-26(2)42(52(8)47(58)60-10)45(56)54-24-28(5)20-39(54)41-30(7)35-22-33(16-18-36(35)49-41)31-12-14-32(15-13-31)34-17-19-37-38(23-34)51-44(50-37)40-21-29(6)25-55(40)46(57)43(27(3)4)53(9)48(59)61-11/h12-19,22-23,26-29,39-40,42-43,49H,20-21,24-25H2,1-11H3,(H,50,51)/t28-,29-,39-,40-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 832.06 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-3-methyl-1H-indol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).