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

C45H60FN9O5 — CID 123168688

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

methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 123168688) has the molecular formula C45H60FN9O5 and a molecular weight of 826.03 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 123168688
• Molecular Formula: C45H60FN9O5
• Molecular Weight: 826.03 g/mol
• Exact Mass: 825.47
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: CCCCC1Oc2cc(-c3cnc(C4CCCN4C(O)C(N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)ccc3n21
• InChI: InChI=1S/C45H60FN9O5/c1-7-8-13-36-55-32-17-15-26(30-22-48-42(50-30)34-12-10-19-54(34)44(57)39(25(4)5)52-45(58)59-6)20-29(32)37(46)40(55)28-16-14-27(21-35(28)60-36)31-23-49-41(51-31)33-11-9-18-53(33)43(56)38(47)24(2)3/h14-17,20-25,33-34,36,38-39,43-44,56-57H,7-13,18-19,47H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)
• InChIKey: YZOILKBSVYXCSI-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 182.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	826.03
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123168688) is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is CCCCC1Oc2cc(-c3cnc(C4CCCN4C(O)C(N)C(C)C)[nH]3)ccc2-c2c(F)c3cc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)ccc3n21.

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

The InChIKey is YZOILKBSVYXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60FN9O5/c1-7-8-13-36-55-32-17-15-26(30-22-48-42(50-30)34-12-10-19-54(34)44(57)39(25(4)5)52-45(58)59-6)20-29(32)37(46)40(55)28-16-14-27(21-35(28)60-36)31-23-49-41(51-31)33-11-9-18-53(33)43(56)38(47)24(2)3/h14-17,20-25,33-34,36,38-39,43-44,56-57H,7-13,18-19,47H2,1-6H3,(H,48,50)(H,49,51)(H,52,58).

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

methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 826.03 g/mol, XLogP of 7.58, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-butyl-12-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123168688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).