tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride

C158H164Cl5F22N19O28 — CID 162227869

IUPACtert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)ccc2-1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc2-1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cl.Cl.Cl.Cl.Cl.Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(N)ccc21.O=C(Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3)ccc2-1)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C46H48F6N6O9.C42H42F6N4O7.C32H26F6N4O3.C21H15F2N3O.C10H15F2NO4.C7H13NO4.5ClH/c1-22(2)37(54-43(63)65-5)40(61)56-20-45(49,50)18-33(56)35(59)12-24-7-10-31-25(11-24)15-32-30-9-8-29(17-36(30)67-42(58(31)32)26-13-27(47)16-28(48)14-26)53-39(60)34-19-46(51,52)21-57(34)41(62)38(23(3)4)55-44(64)66-6;1-39(2,3)58-37(55)50-20-41(45,46)18-31(50)33(53)12-22-7-10-29-23(11-22)15-30-28-9-8-27(17-34(28)57-36(52(29)30)24-13-25(43)16-26(44)14-24)49-35(54)32-19-42(47,48)21-51(32)38(56)59-40(4,5)6;33-19-7-18(8-20(34)10-19)30-42-25-4-1-16(6-27(43)23-12-31(35,36)14-39-23)5-17(25)9-26(42)22-3-2-21(11-28(22)45-30)41-29(44)24-13-32(37,38)15-40-24;22-13-5-12(6-14(23)9-13)21-26-18-4-2-15(24)7-11(18)8-19(26)17-3-1-16(25)10-20(17)27-21;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;1-4(2)5(6(9)10)8-7(11)12-3;;;;;/h7-11,13-17,22-23,33-34,37-38,42H,12,18-21H2,1-6H3,(H,53,60)(H,54,63)(H,55,64);7-11,13-17,31-32,36H,12,18-21H2,1-6H3,(H,49,54);1-5,7-11,23-24,30,39-40H,6,12-15H2,(H,41,44);1-10,21H,24-25H2;6H,4-5H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);5*1H/t33-,34-,37-,38-,42?;31-,32-,36?;23-,24-,30?;;6-;5-;;;;;/m000.00...../s1
InChIKeyKAYAPIMUHXDHOO-FDFBHGOFSA-N
MW3372.38 g/mol
LogP30.21
Rot. Bonds29

About tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride

tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride (PubChem CID 162227869) has the molecular formula C158H164Cl5F22N19O28 and a molecular weight of 3372.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride
PubChem CID162227869
Molecular FormulaC158H164Cl5F22N19O28
Molecular Weight3372.38 g/mol
Exact Mass3368.01
IUPAC Nametert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)ccc2-1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc2-1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cl.Cl.Cl.Cl.Cl.Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(N)ccc21.O=C(Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3)ccc2-1)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C46H48F6N6O9.C42H42F6N4O7.C32H26F6N4O3.C21H15F2N3O.C10H15F2NO4.C7H13NO4.5ClH/c1-22(2)37(54-43(63)65-5)40(61)56-20-45(49,50)18-33(56)35(59)12-24-7-10-31-25(11-24)15-32-30-9-8-29(17-36(30)67-42(58(31)32)26-13-27(47)16-28(48)14-26)53-39(60)34-19-46(51,52)21-57(34)41(62)38(23(3)4)55-44(64)66-6;1-39(2,3)58-37(55)50-20-41(45,46)18-31(50)33(53)12-22-7-10-29-23(11-22)15-30-28-9-8-27(17-34(28)57-36(52(29)30)24-13-25(43)16-26(44)14-24)49-35(54)32-19-42(47,48)21-51(32)38(56)59-40(4,5)6;33-19-7-18(8-20(34)10-19)30-42-25-4-1-16(6-27(43)23-12-31(35,36)14-39-23)5-17(25)9-26(42)22-3-2-21(11-28(22)45-30)41-29(44)24-13-32(37,38)15-40-24;22-13-5-12(6-14(23)9-13)21-26-18-4-2-15(24)7-11(18)8-19(26)17-3-1-16(25)10-20(17)27-21;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;1-4(2)5(6(9)10)8-7(11)12-3;;;;;/h7-11,13-17,22-23,33-34,37-38,42H,12,18-21H2,1-6H3,(H,53,60)(H,54,63)(H,55,64);7-11,13-17,31-32,36H,12,18-21H2,1-6H3,(H,49,54);1-5,7-11,23-24,30,39-40H,6,12-15H2,(H,41,44);1-10,21H,24-25H2;6H,4-5H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);5*1H/t33-,34-,37-,38-,42?;31-,32-,36?;23-,24-,30?;;6-;5-;;;;;/m000.00...../s1
InChIKeyKAYAPIMUHXDHOO-FDFBHGOFSA-N
XLogP30.21
TPSA590.08 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds29
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003372.38
LogP ≤ 530.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride with MolForge

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Related Compounds

methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138624326
tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 138624434
methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138624309
methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138624298
tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate
CID 158077599
methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 145420622
(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide
CID 162080204
methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 138624302
N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 138566880
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
N-[6-(3,5-difluorophenyl)-10-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]formamide
CID 145420594
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58316297

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride?
The IUPAC name of tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride (CID 162227869) is tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride?
The canonical SMILES for tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)ccc2-1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc2-1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cl.Cl.Cl.Cl.Cl.Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(N)ccc21.O=C(Cc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3)ccc2-1)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride?
The InChIKey is KAYAPIMUHXDHOO-FDFBHGOFSA-N. The full InChI is InChI=1S/C46H48F6N6O9.C42H42F6N4O7.C32H26F6N4O3.C21H15F2N3O.C10H15F2NO4.C7H13NO4.5ClH/c1-22(2)37(54-43(63)65-5)40(61)56-20-45(49,50)18-33(56)35(59)12-24-7-10-31-25(11-24)15-32-30-9-8-29(17-36(30)67-42(58(31)32)26-13-27(47)16-28(48)14-26)53-39(60)34-19-46(51,52)21-57(34)41(62)38(23(3)4)55-44(64)66-6;1-39(2,3)58-37(55)50-20-41(45,46)18-31(50)33(53)12-22-7-10-29-23(11-22)15-30-28-9-8-27(17-34(28)57-36(52(29)30)24-13-25(43)16-26(44)14-24)49-35(54)32-19-42(47,48)21-51(32)38(56)59-40(4,5)6;33-19-7-18(8-20(34)10-19)30-42-25-4-1-16(6-27(43)23-12-31(35,36)14-39-23)5-17(25)9-26(42)22-3-2-21(11-28(22)45-30)41-29(44)24-13-32(37,38)15-40-24;22-13-5-12(6-14(23)9-13)21-26-18-4-2-15(24)7-11(18)8-19(26)17-3-1-16(25)10-20(17)27-21;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;1-4(2)5(6(9)10)8-7(11)12-3;;;;;/h7-11,13-17,22-23,33-34,37-38,42H,12,18-21H2,1-6H3,(H,53,60)(H,54,63)(H,55,64);7-11,13-17,31-32,36H,12,18-21H2,1-6H3,(H,49,54);1-5,7-11,23-24,30,39-40H,6,12-15H2,(H,41,44);1-10,21H,24-25H2;6H,4-5H2,1-3H3,(H,14,15);4-5H,1-3H3,(H,8,11)(H,9,10);5*1H/t33-,34-,37-,38-,42?;31-,32-,36?;23-,24-,30?;;6-;5-;;;;;/m000.00...../s1.
What are the key properties of tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride?
tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride has a molecular weight of 3372.38 g/mol, XLogP of 30.21, 29 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride is sourced from PubChem (CID 162227869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).