methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H60N8O6 — CID 123277156

About methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123277156) has the molecular formula C50H60N8O6 and a molecular weight of 869.08 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123277156
• Molecular Formula: C50H60N8O6
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.46
• IUPAC Name: methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)c5c4C4CCC5CC4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C50H60N8O6/c1-27(2)43(55-49(61)63-5)47(59)57-21-7-9-39(57)45-51-25-37(53-45)34-18-16-31-23-33(17-15-32(31)24-34)35-19-20-36(42-30-13-11-29(12-14-30)41(35)42)38-26-52-46(54-38)40-10-8-22-58(40)48(60)44(28(3)4)56-50(62)64-6/h15-20,23-30,39-40,43-44H,7-14,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: GCKYXGZRMXUGLM-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123277156) is methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)c5c4C4CCC5CC4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GCKYXGZRMXUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N8O6/c1-27(2)43(55-49(61)63-5)47(59)57-21-7-9-39(57)45-51-25-37(53-45)34-18-16-31-23-33(17-15-32(31)24-34)35-19-20-36(42-30-13-11-29(12-14-30)41(35)42)38-26-52-46(54-38)40-10-8-22-58(40)48(60)44(28(3)4)56-50(62)64-6/h15-20,23-30,39-40,43-44H,7-14,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 869.08 g/mol, XLogP of 9.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123277156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).