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

C143H162F3N29O23S — CID 158316809

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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
SMILESCCc1cc([C@@H]2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)on1.CCc1nnc(C2Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc(F)c3-c3cc4cc(C5=CN=C([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)C5)ccc4n32)s1.COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnco3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIInChI=1S/C49H56FN9O7S.C48H55FN10O8.C46H51FN10O8/c1-8-40-55-56-44(67-40)47-59-35-14-13-27(30-19-33(51-23-30)36-11-9-15-57(36)45(60)42(25(2)3)53-48(62)64-6)17-29(35)21-38(59)41-32(50)18-28(22-39(41)66-47)31-20-34(52-24-31)37-12-10-16-58(37)46(61)43(26(4)5)54-49(63)65-7;1-8-29-21-38(67-56-29)46-59-33-14-13-26(31-22-50-42(52-31)34-11-9-15-57(34)44(60)40(24(2)3)54-47(62)64-6)17-28(33)19-36(59)39-30(49)18-27(20-37(39)66-46)32-23-51-43(53-32)35-12-10-16-58(35)45(61)41(25(4)5)55-48(63)65-7;1-23(2)38(53-45(60)62-5)42(58)55-13-7-9-32(55)40-49-19-29(51-40)25-11-12-31-27(15-25)17-34-37-28(47)16-26(18-35(37)65-44(57(31)34)36-21-48-22-64-36)30-20-50-41(52-30)33-10-8-14-56(33)43(59)39(24(3)4)54-46(61)63-6/h13-14,17-18,21-26,36-37,42-43,47H,8-12,15-16,19-20H2,1-7H3,(H,53,62)(H,54,63);13-14,17-25,34-35,40-41,46H,8-12,15-16H2,1-7H3,(H,50,52)(H,51,53)(H,54,62)(H,55,63);11-12,15-24,32-33,38-39,44H,7-10,13-14H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,42?,43-,47?;34-,35-,40-,41-,46-;32-,33?,38+,39-,44?/m001/s1
InChIKeyGOIYBTHOVHMMCL-MKQRHEAASA-N
MW2744.11 g/mol
LogP22.96
Rot. Bonds35

About methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 158316809) has the molecular formula C143H162F3N29O23S and a molecular weight of 2744.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 CID158316809
Molecular FormulaC143H162F3N29O23S
Molecular Weight2744.11 g/mol
Exact Mass2742.21
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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
SMILESCCc1cc([C@@H]2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)on1.CCc1nnc(C2Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc(F)c3-c3cc4cc(C5=CN=C([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)C5)ccc4n32)s1.COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnco3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIInChI=1S/C49H56FN9O7S.C48H55FN10O8.C46H51FN10O8/c1-8-40-55-56-44(67-40)47-59-35-14-13-27(30-19-33(51-23-30)36-11-9-15-57(36)45(60)42(25(2)3)53-48(62)64-6)17-29(35)21-38(59)41-32(50)18-28(22-39(41)66-47)31-20-34(52-24-31)37-12-10-16-58(37)46(61)43(26(4)5)54-49(63)65-7;1-8-29-21-38(67-56-29)46-59-33-14-13-26(31-22-50-42(52-31)34-11-9-15-57(34)44(60)40(24(2)3)54-47(62)64-6)17-28(33)19-36(59)39-30(49)18-27(20-37(39)66-46)32-23-51-43(53-32)35-12-10-16-58(35)45(61)41(25(4)5)55-48(63)65-7;1-23(2)38(53-45(60)62-5)42(58)55-13-7-9-32(55)40-49-19-29(51-40)25-11-12-31-27(15-25)17-34-37-28(47)16-26(18-35(37)65-44(57(31)34)36-21-48-22-64-36)30-20-50-41(52-30)33-10-8-14-56(33)43(59)39(24(3)4)54-46(61)63-6/h13-14,17-18,21-26,36-37,42-43,47H,8-12,15-16,19-20H2,1-7H3,(H,53,62)(H,54,63);13-14,17-25,34-35,40-41,46H,8-12,15-16H2,1-7H3,(H,50,52)(H,51,53)(H,54,62)(H,55,63);11-12,15-24,32-33,38-39,44H,7-10,13-14H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,42?,43-,47?;34-,35-,40-,41-,46-;32-,33?,38+,39-,44?/m001/s1
InChIKeyGOIYBTHOVHMMCL-MKQRHEAASA-N
XLogP22.96
TPSA611.60 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds35
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002744.11
LogP ≤ 522.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160753091
methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157201811
methyl N-[(2S)-1-[(2S)-2-[4-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158225297
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-propan-2-yl-1,3-thiazol-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 77105875
methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[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 135300941
methyl N-[1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-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 76955801
methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-3-[2-[1-[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 123290320
methyl N-[(2S)-1-[(2S)-2-[5-[6-(4-cyclopropyl-1,3-thiazol-2-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 77107428
methyl N-[1-[2-[5-[6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-3-[2-[1-(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 123303414
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-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 135165700
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-4-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 76685058
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-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;sulfane
CID 160612580

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 158316809) is methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 CCc1cc([C@@H]2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)on1.CCc1nnc(C2Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc(F)c3-c3cc4cc(C5=CN=C([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)C5)ccc4n32)s1.COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnco3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 GOIYBTHOVHMMCL-MKQRHEAASA-N. The full InChI is InChI=1S/C49H56FN9O7S.C48H55FN10O8.C46H51FN10O8/c1-8-40-55-56-44(67-40)47-59-35-14-13-27(30-19-33(51-23-30)36-11-9-15-57(36)45(60)42(25(2)3)53-48(62)64-6)17-29(35)21-38(59)41-32(50)18-28(22-39(41)66-47)31-20-34(52-24-31)37-12-10-16-58(37)46(61)43(26(4)5)54-49(63)65-7;1-8-29-21-38(67-56-29)46-59-33-14-13-26(31-22-50-42(52-31)34-11-9-15-57(34)44(60)40(24(2)3)54-47(62)64-6)17-28(33)19-36(59)39-30(49)18-27(20-37(39)66-46)32-23-51-43(53-32)35-12-10-16-58(35)45(61)41(25(4)5)55-48(63)65-7;1-23(2)38(53-45(60)62-5)42(58)55-13-7-9-32(55)40-49-19-29(51-40)25-11-12-31-27(15-25)17-34-37-28(47)16-26(18-35(37)65-44(57(31)34)36-21-48-22-64-36)30-20-50-41(52-30)33-10-8-14-56(33)43(59)39(24(3)4)54-46(61)63-6/h13-14,17-18,21-26,36-37,42-43,47H,8-12,15-16,19-20H2,1-7H3,(H,53,62)(H,54,63);13-14,17-25,34-35,40-41,46H,8-12,15-16H2,1-7H3,(H,50,52)(H,51,53)(H,54,62)(H,55,63);11-12,15-24,32-33,38-39,44H,7-10,13-14H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,42?,43-,47?;34-,35-,40-,41-,46-;32-,33?,38+,39-,44?/m001/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 2744.11 g/mol, XLogP of 22.96, 35 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(3-ethyl-1,2-oxazol-5-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-[1-[(2S)-2-[4-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2R)-2-[5-[1-fluoro-3-[2-[1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(1,3-oxazol-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 158316809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).