methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

C55H65FN10O8S — CID 123838325

About methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (PubChem CID 123838325) has the molecular formula C55H65FN10O8S and a molecular weight of 1045.25 g/mol. Its IUPAC name is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 123838325
• Molecular Formula: C55H65FN10O8S
• Molecular Weight: 1045.25 g/mol
• Exact Mass: 1044.47
• IUPAC Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(CC(C)C)s2)n2c-3cc3cc(-c4cnc(C5CC6CC6N5C(=O)C(NC(=O)OC)C5CCOC(C)(C)C5)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C55H65FN10O8S/c1-27(2)16-44-57-26-43(75-44)52-66-37-12-11-29(35-24-59-49(60-35)41-21-33-19-39(33)65(41)51(68)47(63-54(70)72-8)30-13-15-73-55(5,6)23-30)17-32(37)20-40(66)45-34(56)18-31(22-42(45)74-52)36-25-58-48(61-36)38-10-9-14-64(38)50(67)46(28(3)4)62-53(69)71-7/h11-12,17-18,20,22,24-28,30,33,38-39,41,46-47,52H,9-10,13-16,19,21,23H2,1-8H3,(H,58,61)(H,59,60)(H,62,69)(H,63,70)
• InChIKey: SFEOUJYYVDYEMH-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 210.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.25
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate (CID 123838325) is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(CC(C)C)s2)n2c-3cc3cc(-c4cnc(C5CC6CC6N5C(=O)C(NC(=O)OC)C5CCOC(C)(C)C5)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

The InChIKey is SFEOUJYYVDYEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65FN10O8S/c1-27(2)16-44-57-26-43(75-44)52-66-37-12-11-29(35-24-59-49(60-35)41-21-33-19-39(33)65(41)51(68)47(63-54(70)72-8)30-13-15-73-55(5,6)23-30)17-32(37)20-40(66)45-34(56)18-31(22-42(45)74-52)36-25-58-48(61-36)38-10-9-14-64(38)50(67)46(28(3)4)62-53(69)71-7/h11-12,17-18,20,22,24-28,30,33,38-39,41,46-47,52H,9-10,13-16,19,21,23H2,1-8H3,(H,58,61)(H,59,60)(H,62,69)(H,63,70).

What are the key properties of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate?

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 1045.25 g/mol, XLogP of 9.46, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123838325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).