methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C47H56N6O5 — CID 123343161

About methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123343161) has the molecular formula C47H56N6O5 and a molecular weight of 785.00 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123343161
• Molecular Formula: C47H56N6O5
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.43
• IUPAC Name: methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)CC(C)C)c4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C47H56N6O5/c1-27(2)23-40(54)52-21-8-12-39(52)45(55)49-34-10-6-9-31(25-34)36-20-19-35(41-32-17-18-33(24-32)42(36)41)29-13-15-30(16-14-29)37-26-48-44(50-37)38-11-7-22-53(38)46(56)43(28(3)4)51-47(57)58-5/h6,9-10,13-16,19-20,25-28,32-33,38-39,43H,7-8,11-12,17-18,21-24H2,1-5H3,(H,48,50)(H,49,55)(H,51,57)
• InChIKey: WBEDVOMKFHHCPU-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123343161) is methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)CC(C)C)c4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is WBEDVOMKFHHCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O5/c1-27(2)23-40(54)52-21-8-12-39(52)45(55)49-34-10-6-9-31(25-34)36-20-19-35(41-32-17-18-33(24-32)42(36)41)29-13-15-30(16-14-29)37-26-48-44(50-37)38-11-7-22-53(38)46(56)43(28(3)4)51-47(57)58-5/h6,9-10,13-16,19-20,25-28,32-33,38-39,43H,7-8,11-12,17-18,21-24H2,1-5H3,(H,48,50)(H,49,55)(H,51,57).

What are the key properties of methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 785.00 g/mol, XLogP of 8.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[5-[4-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123343161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).