methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

C57H62F7N9O12 — CID 162648362

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162648362) has the molecular formula C57H62F7N9O12 and a molecular weight of 1198.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162648362
• Molecular Formula: C57H62F7N9O12
• Molecular Weight: 1198.16 g/mol
• Exact Mass: 1197.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OC(C)(C)C4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C53H60FN9O8.2C2HF3O2/c1-27(2)44(59-51(66)68-7)48(64)61-17-9-11-38(61)46-55-25-35(57-46)29-15-16-37-33(19-29)21-40-43-34(54)20-32(23-42(43)70-50(63(37)40)30-13-14-31-24-53(5,6)71-41(31)22-30)36-26-56-47(58-36)39-12-10-18-62(39)49(65)45(28(3)4)60-52(67)69-8;2*3-2(4,5)1(6)7/h13-16,19-23,25-28,38-39,44-45,50H,9-12,17-18,24H2,1-8H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67);2*(H,6,7)/t38-,39-,44-,45-,50?;;/m0../s1
• InChIKey: VDFRMAQQQMOQQO-CHZGKUCTSA-N
• XLogP: 10.24
• TPSA: 272.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1198.16
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 162648362) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc4c(c2)OC(C)(C)C4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VDFRMAQQQMOQQO-CHZGKUCTSA-N. The full InChI is InChI=1S/C53H60FN9O8.2C2HF3O2/c1-27(2)44(59-51(66)68-7)48(64)61-17-9-11-38(61)46-55-25-35(57-46)29-15-16-37-33(19-29)21-40-43-34(54)20-32(23-42(43)70-50(63(37)40)30-13-14-31-24-53(5,6)71-41(31)22-30)36-26-56-47(58-36)39-12-10-18-62(39)49(65)45(28(3)4)60-52(67)69-8;2*3-2(4,5)1(6)7/h13-16,19-23,25-28,38-39,44-45,50H,9-12,17-18,24H2,1-8H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67);2*(H,6,7)/t38-,39-,44-,45-,50?;;/m0../s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1198.16 g/mol, XLogP of 10.24, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(2,2-dimethyl-3H-1-benzofuran-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162648362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).