methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H61N9O6 — CID 123916784

About methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123916784) has the molecular formula C49H61N9O6 and a molecular weight of 872.08 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123916784
• Molecular Formula: C49H61N9O6
• Molecular Weight: 872.08 g/mol
• Exact Mass: 871.47
• IUPAC Name: methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCNC(C(C)C)C(O)N1CCCC1c1ncc(-c2cccc(C3OC4=C(CCC(c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)=C4)c4cc5ccccc5n43)c2)[nH]1
• InChI: InChI=1S/C49H61N9O6/c1-28(2)42(52-27-62-5)46(59)56-20-10-16-38(56)44-50-25-35(53-44)30-13-9-14-33(22-30)48-58-37-15-8-7-12-32(37)23-40(58)34-19-18-31(24-41(34)64-48)36-26-51-45(54-36)39-17-11-21-57(39)47(60)43(29(3)4)55-49(61)63-6/h7-9,12-15,22-26,28-29,38-39,42-43,46,48,52,59H,10-11,16-21,27H2,1-6H3,(H,50,53)(H,51,54)(H,55,61)
• InChIKey: LCPPWYZKODUEFA-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 174.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.08
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123916784) is methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCNC(C(C)C)C(O)N1CCCC1c1ncc(-c2cccc(C3OC4=C(CCC(c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)=C4)c4cc5ccccc5n43)c2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LCPPWYZKODUEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N9O6/c1-28(2)42(52-27-62-5)46(59)56-20-10-16-38(56)44-50-25-35(53-44)30-13-9-14-33(22-30)48-58-37-15-8-7-12-32(37)23-40(58)34-19-18-31(24-41(34)64-48)36-26-51-45(54-36)39-17-11-21-57(39)47(60)43(29(3)4)55-49(61)63-6/h7-9,12-15,22-26,28-29,38-39,42-43,46,48,52,59H,10-11,16-21,27H2,1-6H3,(H,50,53)(H,51,54)(H,55,61).

What are the key properties of methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 872.08 g/mol, XLogP of 7.64, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[3-[2-[1-[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123916784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).