methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C49H60N8O6 — CID 123890973

About methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123890973) has the molecular formula C49H60N8O6 and a molecular weight of 857.07 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123890973
• Molecular Formula: C49H60N8O6
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.46
• IUPAC Name: methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)C(NC(=O)OC)C(C)C)c4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H60N8O6/c1-27(2)42(54-48(61)50-5)46(59)56-22-8-12-38(56)44-51-26-37(53-44)30-16-14-29(15-17-30)35-20-21-36(41-33-19-18-32(24-33)40(35)41)31-10-7-11-34(25-31)52-45(58)39-13-9-23-57(39)47(60)43(28(3)4)55-49(62)63-6/h7,10-11,14-17,20-21,25-28,32-33,38-39,42-43H,8-9,12-13,18-19,22-24H2,1-6H3,(H,51,53)(H,52,58)(H,55,62)(H2,50,54,61)
• InChIKey: LABFFIJGQXDVSQ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 177.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123890973) is methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is LABFFIJGQXDVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N8O6/c1-27(2)42(54-48(61)50-5)46(59)56-22-8-12-38(56)44-51-26-37(53-44)30-16-14-29(15-17-30)35-20-21-36(41-33-19-18-32(24-33)40(35)41)31-10-7-11-34(25-31)52-45(58)39-13-9-23-57(39)47(60)43(28(3)4)55-49(62)63-6/h7,10-11,14-17,20-21,25-28,32-33,38-39,42-43H,8-9,12-13,18-19,22-24H2,1-6H3,(H,51,53)(H,52,58)(H,55,62)(H2,50,54,61).

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

methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 857.07 g/mol, XLogP of 7.70, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[[3-[6-[4-[2-[1-[3-methyl-2-(methylcarbamoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123890973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).