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

C53H60FN9O8 — CID 139292504

IUPACmethyl 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
SMILESCOC(=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
InChIInChI=1S/C53H60FN9O8/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/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)/t38-,39-,44-,45-,50?/m0/s1
InChIKeyIFNOEVSBDLYSNN-LIZIHURRSA-N
MW970.12 g/mol
LogP8.97
Rot. Bonds11

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

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 (PubChem CID 139292504) has the molecular formula C53H60FN9O8 and a molecular weight of 970.12 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139292504
Molecular FormulaC53H60FN9O8
Molecular Weight970.12 g/mol
Exact Mass969.45
IUPAC Namemethyl 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
SMILESCOC(=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
InChIInChI=1S/C53H60FN9O8/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/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)/t38-,39-,44-,45-,50?/m0/s1
InChIKeyIFNOEVSBDLYSNN-LIZIHURRSA-N
XLogP8.97
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.12
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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?
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 (CID 139292504) 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.
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?
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 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.
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?
The InChIKey is IFNOEVSBDLYSNN-LIZIHURRSA-N. The full InChI is InChI=1S/C53H60FN9O8/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/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)/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?
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 has a molecular weight of 970.12 g/mol, XLogP of 8.97, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 139292504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).