methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate

C43H54N8O8 — CID 123932435

About methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate

methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate (PubChem CID 123932435) has the molecular formula C43H54N8O8 and a molecular weight of 810.95 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate
• PubChem CID: 123932435
• Molecular Formula: C43H54N8O8
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.41
• IUPAC Name: methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate
• SMILES: COC(=O)NCC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)(C)C)[nH]4)ccc2O3)[nH]1)C(C)(C)C
• InChI: InChI=1S/C43H54N8O8/c1-42(2,3)26(21-46-40(54)56-7)38(52)50-17-9-11-29(50)36-44-22-27(47-36)24-13-15-31-33(19-24)59-34-20-25(14-16-32(34)58-31)28-23-45-37(48-28)30-12-10-18-51(30)39(53)35(43(4,5)6)49-41(55)57-8/h13-16,19-20,22-23,26,29-30,35H,9-12,17-18,21H2,1-8H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55)
• InChIKey: YFNDSUQGOGNMKQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate (CID 123932435) is methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate is COC(=O)NCC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)(C)C)[nH]4)ccc2O3)[nH]1)C(C)(C)C.

What is the InChIKey of methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate?

The InChIKey is YFNDSUQGOGNMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O8/c1-42(2,3)26(21-46-40(54)56-7)38(52)50-17-9-11-29(50)36-44-22-27(47-36)24-13-15-31-33(19-24)59-34-20-25(14-16-32(34)58-31)28-23-45-37(48-28)30-12-10-18-51(30)39(53)35(43(4,5)6)49-41(55)57-8/h13-16,19-20,22-23,26,29-30,35H,9-12,17-18,21H2,1-8H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55).

What are the key properties of methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate?

methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate has a molecular weight of 810.95 g/mol, XLogP of 7.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate is sourced from PubChem (CID 123932435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).