methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C43H55FN8O7 — CID 123420223

About methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123420223) has the molecular formula C43H55FN8O7 and a molecular weight of 814.96 g/mol. Its IUPAC name is methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123420223
• Molecular Formula: C43H55FN8O7
• Molecular Weight: 814.96 g/mol
• Exact Mass: 814.42
• IUPAC Name: methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2cc(F)c3c(c2)OCc2cc(-c4cnc(C5C(C)CCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1
• InChI: InChI=1S/C43H55FN8O7/c1-10-14-51(40(53)35(22(2)3)49-42(55)57-8)25(7)38-45-20-32(47-38)27-17-30(44)34-29-12-11-26(16-28(29)21-59-33(34)18-27)31-19-46-39(48-31)37-24(6)13-15-52(37)41(54)36(23(4)5)50-43(56)58-9/h11-12,16-20,22-25,35-37H,10,13-15,21H2,1-9H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)
• InChIKey: WRTOYZOLJHJTGP-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.96
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123420223) is methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2cc(F)c3c(c2)OCc2cc(-c4cnc(C5C(C)CCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1.

What is the InChIKey of methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WRTOYZOLJHJTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55FN8O7/c1-10-14-51(40(53)35(22(2)3)49-42(55)57-8)25(7)38-45-20-32(47-38)27-17-30(44)34-29-12-11-26(16-28(29)21-59-33(34)18-27)31-19-46-39(48-31)37-24(6)13-15-52(37)41(54)36(23(4)5)50-43(56)58-9/h11-12,16-20,22-25,35-37H,10,13-15,21H2,1-9H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56).

What are the key properties of methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.96 g/mol, XLogP of 7.14, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123420223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).