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

C50H62FN9O5 — CID 123261648

About methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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 123261648) has the molecular formula C50H62FN9O5 and a molecular weight of 888.10 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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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: 123261648
• Molecular Formula: C50H62FN9O5
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.49
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C3Cc4ccccc4C3)OC3=C2CCC(c2cnc(C4CCCN4C(O)C(N)C(C)C)[nH]2)=C3)[nH]1
• InChI: InChI=1S/C50H62FN9O5/c1-26(2)42(52)47(61)58-18-8-12-38(58)45-54-25-36(56-45)31-14-16-33-40(23-31)65-49(32-20-28-10-6-7-11-29(28)21-32)60-37-17-15-30(22-34(37)41(51)44(33)60)35-24-53-46(55-35)39-13-9-19-59(39)48(62)43(27(3)4)57-50(63)64-5/h6-7,10-11,15,17,22-27,32,38-39,42-43,47-49,61-62H,8-9,12-14,16,18-21,52H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)
• InChIKey: LICJLTOEMBFXLA-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 182.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	7.70
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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 123261648) is methyl N-[1-[2-[5-[3-[2-[1-(2-amino-1-hydroxy-3-methylbutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(C)C)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)c(F)c2n3C(C3Cc4ccccc4C3)OC3=C2CCC(c2cnc(C4CCCN4C(O)C(N)C(C)C)[nH]2)=C3)[nH]1.

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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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 LICJLTOEMBFXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62FN9O5/c1-26(2)42(52)47(61)58-18-8-12-38(58)45-54-25-36(56-45)31-14-16-33-40(23-31)65-49(32-20-28-10-6-7-11-29(28)21-32)60-37-17-15-30(22-34(37)41(51)44(33)60)35-24-53-46(55-35)39-13-9-19-59(39)48(62)43(27(3)4)57-50(63)64-5/h6-7,10-11,15,17,22-27,32,38-39,42-43,47-49,61-62H,8-9,12-14,16,18-21,52H2,1-5H3,(H,53,55)(H,54,56)(H,57,63).

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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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 888.10 g/mol, XLogP of 7.70, 12 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-(2,3-dihydro-1H-inden-2-yl)-12-fluoro-2,6-dihydro-1H-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 123261648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).