bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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

C185H193F16N33O24S4 — CID 162264286

IUPACbis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C(F)(F)F)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H57F4N9O8S.2C46H48F4N8O6S.C41H40F4N8O4S/c1-25(2)43(61-50(68)70-5)47(66)63-15-7-9-36(63)46-58-24-34(60-46)29-20-32(53)42-38-21-30-19-28(11-12-35(30)65(38)49(73-39(42)22-29)40-13-14-41(74-40)52(54,55)56)33-23-57-45(59-33)37-10-8-16-64(37)48(67)44(62-51(69)71-6)31-17-26(3)72-27(4)18-31;2*1-23(2)38(55-43(60)62-6)41(59)56-15-7-9-31(56)39-52-22-29(54-39)25-18-27(47)37-33-19-26-17-24(28-21-51-40(53-28)32-10-8-16-57(32)44(61)64-45(3,4)5)11-12-30(26)58(33)42(63-34(37)20-25)35-13-14-36(65-35)46(48,49)50;1-20(2)35(51-40(55)56-3)38(54)52-13-5-7-29(52)37-48-19-27(50-37)22-15-24(42)34-30-16-23-14-21(26-18-47-36(49-26)25-6-4-12-46-25)8-9-28(23)53(30)39(57-31(34)17-22)32-10-11-33(58-32)41(43,44)45/h11-14,19-27,31,36-37,43-44,49H,7-10,15-18H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69);2*11-14,17-23,31-32,38,42H,7-10,15-16H2,1-6H3,(H,51,53)(H,52,54)(H,55,60);8-11,14-20,25,29,35,39,46H,4-7,12-13H2,1-3H3,(H,47,49)(H,48,50)(H,51,55)/t26-,27+,31?,36-,37-,43-,44?,49?;2*31-,32-,38-,42?;25-,29-,35-,39?/m0000/s1
InChIKeyZZRJOBJBHWUION-ZWAZLCOJSA-N
MW3695.02 g/mol
LogP39.33
Rot. Bonds35

About bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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

bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 162264286) has the molecular formula C185H193F16N33O24S4 and a molecular weight of 3695.02 g/mol. Its IUPAC name is bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 Namebis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 CID162264286
Molecular FormulaC185H193F16N33O24S4
Molecular Weight3695.02 g/mol
Exact Mass3692.35
IUPAC Namebis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C(F)(F)F)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H57F4N9O8S.2C46H48F4N8O6S.C41H40F4N8O4S/c1-25(2)43(61-50(68)70-5)47(66)63-15-7-9-36(63)46-58-24-34(60-46)29-20-32(53)42-38-21-30-19-28(11-12-35(30)65(38)49(73-39(42)22-29)40-13-14-41(74-40)52(54,55)56)33-23-57-45(59-33)37-10-8-16-64(37)48(67)44(62-51(69)71-6)31-17-26(3)72-27(4)18-31;2*1-23(2)38(55-43(60)62-6)41(59)56-15-7-9-31(56)39-52-22-29(54-39)25-18-27(47)37-33-19-26-17-24(28-21-51-40(53-28)32-10-8-16-57(32)44(61)64-45(3,4)5)11-12-30(26)58(33)42(63-34(37)20-25)35-13-14-36(65-35)46(48,49)50;1-20(2)35(51-40(55)56-3)38(54)52-13-5-7-29(52)37-48-19-27(50-37)22-15-24(42)34-30-16-23-14-21(26-18-47-36(49-26)25-6-4-12-46-25)8-9-28(23)53(30)39(57-31(34)17-22)32-10-11-33(58-32)41(43,44)45/h11-14,19-27,31,36-37,43-44,49H,7-10,15-18H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69);2*11-14,17-23,31-32,38,42H,7-10,15-16H2,1-6H3,(H,51,53)(H,52,54)(H,55,60);8-11,14-20,25,29,35,39,46H,4-7,12-13H2,1-3H3,(H,47,49)(H,48,50)(H,51,55)/t26-,27+,31?,36-,37-,43-,44?,49?;2*31-,32-,38-,42?;25-,29-,35-,39?/m0000/s1
InChIKeyZZRJOBJBHWUION-ZWAZLCOJSA-N
XLogP39.33
TPSA659.62 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds35
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003695.02
LogP ≤ 539.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Analyze bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 162264286) is bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C(F)(F)F)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 ZZRJOBJBHWUION-ZWAZLCOJSA-N. The full InChI is InChI=1S/C52H57F4N9O8S.2C46H48F4N8O6S.C41H40F4N8O4S/c1-25(2)43(61-50(68)70-5)47(66)63-15-7-9-36(63)46-58-24-34(60-46)29-20-32(53)42-38-21-30-19-28(11-12-35(30)65(38)49(73-39(42)22-29)40-13-14-41(74-40)52(54,55)56)33-23-57-45(59-33)37-10-8-16-64(37)48(67)44(62-51(69)71-6)31-17-26(3)72-27(4)18-31;2*1-23(2)38(55-43(60)62-6)41(59)56-15-7-9-31(56)39-52-22-29(54-39)25-18-27(47)37-33-19-26-17-24(28-21-51-40(53-28)32-10-8-16-57(32)44(61)64-45(3,4)5)11-12-30(26)58(33)42(63-34(37)20-25)35-13-14-36(65-35)46(48,49)50;1-20(2)35(51-40(55)56-3)38(54)52-13-5-7-29(52)37-48-19-27(50-37)22-15-24(42)34-30-16-23-14-21(26-18-47-36(49-26)25-6-4-12-46-25)8-9-28(23)53(30)39(57-31(34)17-22)32-10-11-33(58-32)41(43,44)45/h11-14,19-27,31,36-37,43-44,49H,7-10,15-18H2,1-6H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69);2*11-14,17-23,31-32,38,42H,7-10,15-16H2,1-6H3,(H,51,53)(H,52,54)(H,55,60);8-11,14-20,25,29,35,39,46H,4-7,12-13H2,1-3H3,(H,47,49)(H,48,50)(H,51,55)/t26-,27+,31?,36-,37-,43-,44?,49?;2*31-,32-,38-,42?;25-,29-,35-,39?/m0000/s1.
What are the key properties of bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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?
bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 3695.02 g/mol, XLogP of 39.33, 35 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 162264286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).