methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

C213H234F5N29O29 — CID 158970834

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)C1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3cc(F)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)nc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCOCC3)C4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C58H58N8O7.C53H62FN7O7.C52H58F4N8O8.C50H56N6O7/c1-72-56(70)62-49(37-13-5-3-6-14-37)54(68)65-29-11-17-47(65)51-59-34-46(61-51)36-21-19-35(20-22-36)40-24-25-41(44-33-58(32-43(40)44)27-9-10-28-58)39-23-26-45-42(31-39)53(67)64-52(60-45)48-18-12-30-66(48)55(69)50(63-57(71)73-2)38-15-7-4-8-16-38;1-29(2)34(24-45(62)67-5)50(64)60-19-9-11-43(60)42-22-33(28-56-42)32-14-15-40(55-27-32)35-23-39(54)46(38-26-53(25-37(35)38)17-7-8-18-53)31-13-16-41-36(21-31)49(63)59-48(57-41)44-12-10-20-61(44)51(65)47(30(3)4)58-52(66)68-6;1-27(2)41(60-48(68)70-5)46(66)63-25-51(53,54)22-39(63)43-57-24-38(59-43)30-9-7-29(8-10-30)32-12-13-33(36-21-50(20-35(32)36)15-17-72-18-16-50)31-11-14-37-34(19-31)45(65)62-44(58-37)40-23-52(55,56)26-64(40)47(67)42(28(3)4)61-49(69)71-6;1-29(23-44(57)62-3)47(59)55-21-7-9-42(55)41-25-34(28-51-41)31-11-13-32(14-12-31)35-16-17-36(39-27-50(26-38(35)39)19-5-6-20-50)33-15-18-40-37(24-33)46(58)54-45(53-40)43-10-8-22-56(43)48(60)30(2)52-49(61)63-4/h3-8,13-16,19-26,31,34,47-50H,9-12,17-18,27-30,32-33H2,1-2H3,(H,59,61)(H,62,70)(H,63,71)(H,60,64,67);13-16,21,23,27-30,34,43-44,47H,7-12,17-20,22,24-26H2,1-6H3,(H,58,66)(H,57,59,63);7-14,19,24,27-28,39-42H,15-18,20-23,25-26H2,1-6H3,(H,57,59)(H,60,68)(H,61,69)(H,58,62,65);11-18,24,28-30,42-43H,5-10,19-23,25-27H2,1-4H3,(H,52,61)(H,53,54,58)/t47-,48-,49-,50-;34-,43-,44-,47-;39-,40-,41-,42-;29-,30+,42+,43+/m0001/s1
InChIKeyJNUIQSWKZVYFMN-NSLYOUAPSA-N
MW3759.38 g/mol
LogP34.16
Rot. Bonds44

About methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate

methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 158970834) has the molecular formula C213H234F5N29O29 and a molecular weight of 3759.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
PubChem CID158970834
Molecular FormulaC213H234F5N29O29
Molecular Weight3759.38 g/mol
Exact Mass3756.76
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)C1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3cc(F)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)nc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCOCC3)C4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C58H58N8O7.C53H62FN7O7.C52H58F4N8O8.C50H56N6O7/c1-72-56(70)62-49(37-13-5-3-6-14-37)54(68)65-29-11-17-47(65)51-59-34-46(61-51)36-21-19-35(20-22-36)40-24-25-41(44-33-58(32-43(40)44)27-9-10-28-58)39-23-26-45-42(31-39)53(67)64-52(60-45)48-18-12-30-66(48)55(69)50(63-57(71)73-2)38-15-7-4-8-16-38;1-29(2)34(24-45(62)67-5)50(64)60-19-9-11-43(60)42-22-33(28-56-42)32-14-15-40(55-27-32)35-23-39(54)46(38-26-53(25-37(35)38)17-7-8-18-53)31-13-16-41-36(21-31)49(63)59-48(57-41)44-12-10-20-61(44)51(65)47(30(3)4)58-52(66)68-6;1-27(2)41(60-48(68)70-5)46(66)63-25-51(53,54)22-39(63)43-57-24-38(59-43)30-9-7-29(8-10-30)32-12-13-33(36-21-50(20-35(32)36)15-17-72-18-16-50)31-11-14-37-34(19-31)45(65)62-44(58-37)40-23-52(55,56)26-64(40)47(67)42(28(3)4)61-49(69)71-6;1-29(23-44(57)62-3)47(59)55-21-7-9-42(55)41-25-34(28-51-41)31-11-13-32(14-12-31)35-16-17-36(39-27-50(26-38(35)39)19-5-6-20-50)33-15-18-40-37(24-33)46(58)54-45(53-40)43-10-8-22-56(43)48(60)30(2)52-49(61)63-4/h3-8,13-16,19-26,31,34,47-50H,9-12,17-18,27-30,32-33H2,1-2H3,(H,59,61)(H,62,70)(H,63,71)(H,60,64,67);13-16,21,23,27-30,34,43-44,47H,7-12,17-20,22,24-26H2,1-6H3,(H,58,66)(H,57,59,63);7-14,19,24,27-28,39-42H,15-18,20-23,25-26H2,1-6H3,(H,57,59)(H,60,68)(H,61,69)(H,58,62,65);11-18,24,28-30,42-43H,5-10,19-23,25-27H2,1-4H3,(H,52,61)(H,53,54,58)/t47-,48-,49-,50-;34-,43-,44-,47-;39-,40-,41-,42-;29-,30+,42+,43+/m0001/s1
InChIKeyJNUIQSWKZVYFMN-NSLYOUAPSA-N
XLogP34.16
TPSA732.26 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003759.38
LogP ≤ 534.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate (CID 158970834) is methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)NC(=O)OC)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)C1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3cc(F)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)nc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCOCC3)C4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
The InChIKey is JNUIQSWKZVYFMN-NSLYOUAPSA-N. The full InChI is InChI=1S/C58H58N8O7.C53H62FN7O7.C52H58F4N8O8.C50H56N6O7/c1-72-56(70)62-49(37-13-5-3-6-14-37)54(68)65-29-11-17-47(65)51-59-34-46(61-51)36-21-19-35(20-22-36)40-24-25-41(44-33-58(32-43(40)44)27-9-10-28-58)39-23-26-45-42(31-39)53(67)64-52(60-45)48-18-12-30-66(48)55(69)50(63-57(71)73-2)38-15-7-4-8-16-38;1-29(2)34(24-45(62)67-5)50(64)60-19-9-11-43(60)42-22-33(28-56-42)32-14-15-40(55-27-32)35-23-39(54)46(38-26-53(25-37(35)38)17-7-8-18-53)31-13-16-41-36(21-31)49(63)59-48(57-41)44-12-10-20-61(44)51(65)47(30(3)4)58-52(66)68-6;1-27(2)41(60-48(68)70-5)46(66)63-25-51(53,54)22-39(63)43-57-24-38(59-43)30-9-7-29(8-10-30)32-12-13-33(36-21-50(20-35(32)36)15-17-72-18-16-50)31-11-14-37-34(19-31)45(65)62-44(58-37)40-23-52(55,56)26-64(40)47(67)42(28(3)4)61-49(69)71-6;1-29(23-44(57)62-3)47(59)55-21-7-9-42(55)41-25-34(28-51-41)31-11-13-32(14-12-31)35-16-17-36(39-27-50(26-38(35)39)19-5-6-20-50)33-15-18-40-37(24-33)46(58)54-45(53-40)43-10-8-22-56(43)48(60)30(2)52-49(61)63-4/h3-8,13-16,19-26,31,34,47-50H,9-12,17-18,27-30,32-33H2,1-2H3,(H,59,61)(H,62,70)(H,63,71)(H,60,64,67);13-16,21,23,27-30,34,43-44,47H,7-12,17-20,22,24-26H2,1-6H3,(H,58,66)(H,57,59,63);7-14,19,24,27-28,39-42H,15-18,20-23,25-26H2,1-6H3,(H,57,59)(H,60,68)(H,61,69)(H,58,62,65);11-18,24,28-30,42-43H,5-10,19-23,25-27H2,1-4H3,(H,52,61)(H,53,54,58)/t47-,48-,49-,50-;34-,43-,44-,47-;39-,40-,41-,42-;29-,30+,42+,43+/m0001/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate?
methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 3759.38 g/mol, XLogP of 34.16, 44 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-3-[(2S)-2-[4-[6-[6-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl N-[(1S)-2-[(2S)-2-[6-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl (3R)-4-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 158970834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).