methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H55F2N9O8 — CID 56952672

About methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 56952672) has the molecular formula C51H55F2N9O8 and a molecular weight of 960.05 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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: 56952672
• Molecular Formula: C51H55F2N9O8
• Molecular Weight: 960.05 g/mol
• Exact Mass: 959.41
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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(F)c3c(c2)OC(c2ccc4c(c2)OCC4)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C51H55F2N9O8/c1-25(2)43(58-50(65)67-5)47(63)60-14-7-8-37(60)45-54-23-35(57-45)30-17-33(53)42-38-18-31-16-28(11-12-36(31)62(38)49(70-41(42)20-30)29-10-9-27-13-15-69-40(27)19-29)34-22-55-46(56-34)39-21-32(52)24-61(39)48(64)44(26(3)4)59-51(66)68-6/h9-12,16-20,22-23,25-26,32,37,39,43-44,49H,7-8,13-15,21,24H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t32-,37+,39+,43-,44-,49?/m1/s1
• InChIKey: PYJVQIQUSPDINA-DRBATFGDSA-N
• XLogP: 8.14
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.05
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 56952672) is methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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(F)c3c(c2)OC(c2ccc4c(c2)OCC4)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 PYJVQIQUSPDINA-DRBATFGDSA-N. The full InChI is InChI=1S/C51H55F2N9O8/c1-25(2)43(58-50(65)67-5)47(63)60-14-7-8-37(60)45-54-23-35(57-45)30-17-33(53)42-38-18-31-16-28(11-12-36(31)62(38)49(70-41(42)20-30)29-10-9-27-13-15-69-40(27)19-29)34-22-55-46(56-34)39-21-32(52)24-61(39)48(64)44(26(3)4)59-51(66)68-6/h9-12,16-20,22-23,25-26,32,37,39,43-44,49H,7-8,13-15,21,24H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t32-,37+,39+,43-,44-,49?/m1/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 960.05 g/mol, XLogP of 8.14, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 56952672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).