methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-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

C51H57FN10O7S — CID 118532136

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-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-cyclopropyl-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 118532136) has the molecular formula C51H57FN10O7S and a molecular weight of 973.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-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-cyclopropyl-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: 118532136
• Molecular Formula: C51H57FN10O7S
• Molecular Weight: 973.14 g/mol
• Exact Mass: 972.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-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(C4CC4)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/C51H57FN10O7S/c1-24(2)41(58-49(65)67-6)46(63)60-14-8-9-34(60)43-53-22-32(57-43)28-15-25(3)40-36-18-29-16-27(12-13-33(29)62(36)48(69-38(40)20-28)39-23-55-45(70-39)26-10-11-26)31-21-54-44(56-31)37-19-30-17-35(30)61(37)47(64)42(51(4,5)52)59-50(66)68-7/h12-13,15-16,18,20-24,26,30,34-35,37,41-42,48H,8-11,14,17,19H2,1-7H3,(H,53,57)(H,54,56)(H,58,65)(H,59,66)/t30-,34+,35-,37+,41+,42-,48?/m1/s1
• InChIKey: YANNWXGKMOBZME-ZMSNNIORSA-N
• XLogP: 8.85
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.14
LogP ≤ 5	8.85
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-cyclopropyl-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-cyclopropyl-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 118532136) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)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-cyclopropyl-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 YANNWXGKMOBZME-ZMSNNIORSA-N. The full InChI is InChI=1S/C51H57FN10O7S/c1-24(2)41(58-49(65)67-6)46(63)60-14-8-9-34(60)43-53-22-32(57-43)28-15-25(3)40-36-18-29-16-27(12-13-33(29)62(36)48(69-38(40)20-28)39-23-55-45(70-39)26-10-11-26)31-21-54-44(56-31)37-19-30-17-35(30)61(37)47(64)42(51(4,5)52)59-50(66)68-7/h12-13,15-16,18,20-24,26,30,34-35,37,41-42,48H,8-11,14,17,19H2,1-7H3,(H,53,57)(H,54,56)(H,58,65)(H,59,66)/t30-,34+,35-,37+,41+,42-,48?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-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-cyclopropyl-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 973.14 g/mol, XLogP of 8.85, 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-cyclopropyl-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 118532136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).