methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

C43H56FN9O5 — CID 123314167

About methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 123314167) has the molecular formula C43H56FN9O5 and a molecular weight of 797.98 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 123314167
• Molecular Formula: C43H56FN9O5
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.44
• IUPAC Name: methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: CCC1OC2=C(CCC(c3ncc(C4CCCN4C(=O)C(N)C(C)C)[nH]3)=C2)c2c(F)c3cc(-c4ncc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)ccc3n21
• InChI: InChI=1S/C43H56FN9O5/c1-7-34-53-30-15-13-24(39-46-21-29(48-39)32-11-9-17-52(32)42(55)37(23(4)5)50-43(56)57-6)18-27(30)35(44)38(53)26-14-12-25(19-33(26)58-34)40-47-20-28(49-40)31-10-8-16-51(31)41(54)36(45)22(2)3/h13,15,18-23,31-32,34,36-37,42,55H,7-12,14,16-17,45H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)
• InChIKey: NXFDDZHTWUTSLP-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 179.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123314167) is methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is CCC1OC2=C(CCC(c3ncc(C4CCCN4C(=O)C(N)C(C)C)[nH]3)=C2)c2c(F)c3cc(-c4ncc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)ccc3n21.

What is the InChIKey of methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

The InChIKey is NXFDDZHTWUTSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56FN9O5/c1-7-34-53-30-15-13-24(39-46-21-29(48-39)32-11-9-17-52(32)42(55)37(23(4)5)50-43(56)57-6)18-27(30)35(44)38(53)26-14-12-25(19-33(26)58-34)40-47-20-28(49-40)31-10-8-16-51(31)41(54)36(45)22(2)3/h13,15,18-23,31-32,34,36-37,42,55H,7-12,14,16-17,45H2,1-6H3,(H,46,48)(H,47,49)(H,50,56).

What are the key properties of methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 797.98 g/mol, XLogP of 6.90, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-[3-[5-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-ethyl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123314167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).