methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H59FN10O7S — CID 118532143

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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 118532143) has the molecular formula C52H59FN10O7S and a molecular weight of 987.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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: 118532143
• Molecular Formula: C52H59FN10O7S
• Molecular Weight: 987.17 g/mol
• Exact Mass: 986.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C52H59FN10O7S/c1-25(2)42(59-50(66)68-6)47(64)61-15-9-12-35(61)44-54-23-33(58-44)29-16-26(3)41-37-19-30-17-28(13-14-34(30)63(37)49(70-39(41)21-29)40-24-56-46(71-40)27-10-8-11-27)32-22-55-45(57-32)38-20-31-18-36(31)62(38)48(65)43(52(4,5)53)60-51(67)69-7/h13-14,16-17,19,21-25,27,31,35-36,38,42-43,49H,8-12,15,18,20H2,1-7H3,(H,54,58)(H,55,57)(H,59,66)(H,60,67)/t31-,35+,36-,38+,42+,43-,49?/m1/s1
• InChIKey: BFYSNBYKFFZBEY-KNYZGWRHSA-N
• XLogP: 9.24
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.17
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118532143) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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 BFYSNBYKFFZBEY-KNYZGWRHSA-N. The full InChI is InChI=1S/C52H59FN10O7S/c1-25(2)42(59-50(66)68-6)47(64)61-15-9-12-35(61)44-54-23-33(58-44)29-16-26(3)41-37-19-30-17-28(13-14-34(30)63(37)49(70-39(41)21-29)40-24-56-46(71-40)27-10-8-11-27)32-22-55-45(57-32)38-20-31-18-36(31)62(38)48(65)43(52(4,5)53)60-51(67)69-7/h13-14,16-17,19,21-25,27,31,35-36,38,42-43,49H,8-12,15,18,20H2,1-7H3,(H,54,58)(H,55,57)(H,59,66)(H,60,67)/t31-,35+,36-,38+,42+,43-,49?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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 987.17 g/mol, XLogP of 9.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-methyl-6H-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 118532143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).