methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H50N8O8 — CID 77449105

About methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77449105) has the molecular formula C41H50N8O8 and a molecular weight of 782.90 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77449105
• Molecular Formula: C41H50N8O8
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.38
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc2O3)[nH]1)C(C)C
• InChI: InChI=1S/C41H50N8O8/c1-22(2)34(46-40(52)54-5)38(50)48-15-7-9-29(48)36-42-19-27(44-36)24-11-13-31-26(17-24)21-56-33-18-25(12-14-32(33)57-31)28-20-43-37(45-28)30-10-8-16-49(30)39(51)35(23(3)4)47-41(53)55-6/h11-14,17-20,22-23,29-30,34-35H,7-10,15-16,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)
• InChIKey: GDPOWNIFOULHIM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77449105) is methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-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-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc2O3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GDPOWNIFOULHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O8/c1-22(2)34(46-40(52)54-5)38(50)48-15-7-9-29(48)36-42-19-27(44-36)24-11-13-31-26(17-24)21-56-33-18-25(12-14-32(33)57-31)28-20-43-37(45-28)30-10-8-16-49(30)39(51)35(23(3)4)47-41(53)55-6/h11-14,17-20,22-23,29-30,34-35H,7-10,15-16,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53).

What are the key properties of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 782.90 g/mol, XLogP of 6.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77449105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).