methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H57F2N9O5 — CID 123220563

About methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123220563) has the molecular formula C47H57F2N9O5 and a molecular weight of 866.03 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123220563
• Molecular Formula: C47H57F2N9O5
• Molecular Weight: 866.03 g/mol
• Exact Mass: 865.45
• IUPAC Name: methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)c(F)c2n3C(C3=CCCC=C3)OC3=C2CCC(c2cnc(C4CC(F)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]2)=C3)[nH]1)C(=O)C(N)C(C)C
• InChI: InChI=1S/C47H57F2N9O5/c1-7-17-56(44(59)40(50)25(2)3)24-38-51-21-33(53-38)28-14-16-35-32(18-28)39(49)42-31-15-13-29(19-37(31)63-46(58(35)42)27-11-9-8-10-12-27)34-22-52-43(54-34)36-20-30(48)23-57(36)45(60)41(26(4)5)55-47(61)62-6/h9,11-12,14,16,18-19,21-22,25-26,30,36,40-41,46H,7-8,10,13,15,17,20,23-24,50H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)
• InChIKey: WLCMTSAIMGXBGM-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 176.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.03
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123220563) is methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)c(F)c2n3C(C3=CCCC=C3)OC3=C2CCC(c2cnc(C4CC(F)CN4C(=O)C(NC(=O)OC)C(C)C)[nH]2)=C3)[nH]1)C(=O)C(N)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WLCMTSAIMGXBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F2N9O5/c1-7-17-56(44(59)40(50)25(2)3)24-38-51-21-33(53-38)28-14-16-35-32(18-28)39(49)42-31-15-13-29(19-37(31)63-46(58(35)42)27-11-9-8-10-12-27)34-22-52-43(54-34)36-20-30(48)23-57(36)45(60)41(26(4)5)55-47(61)62-6/h9,11-12,14,16,18-19,21-22,25-26,30,36,40-41,46H,7-8,10,13,15,17,20,23-24,50H2,1-6H3,(H,51,53)(H,52,54)(H,55,61).

What are the key properties of methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 866.03 g/mol, XLogP of 8.00, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[10-[2-[[(2-amino-3-methylbutanoyl)-propylamino]methyl]-1H-imidazol-5-yl]-6-cyclohexa-1,5-dien-1-yl-12-fluoro-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123220563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).