tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

C151H175N27O20S3 — CID 159135211

IUPACtert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CS[C@H]6CC[C@H](NC(=O)OC(C)(C)C)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)cc4)C3)N2C1=O.COC(=O)N[C@H]1CC[C@@H]2SC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)cc4)[nH]3)N2C1=O.COC(=O)N[C@H]1CC[C@@H]2SC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIInChI=1S/C42H50N6O6.C41H50N8O6S.C36H41N7O5S.C32H34N6O3S/c1-25(2)38(46-42(52)54-4)40(50)47-20-6-9-36(47)34-21-30(23-43-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-22-35(44-24-31)37-19-18-32-7-5-8-33(39(49)48(32)37)45-41(51)53-3;1-23(2)34(47-39(52)54-6)38(51)48-19-7-8-31(48)35-42-20-29(44-35)26-13-9-24(10-14-26)25-11-15-27(16-12-25)30-21-43-36(45-30)32-22-56-33-18-17-28(37(50)49(32)33)46-40(53)55-41(3,4)5;1-36(2,3)48-35(46)42-17-5-6-28(42)31-37-18-26(39-31)23-11-7-21(8-12-23)22-9-13-24(14-10-22)27-19-38-32(40-27)29-20-49-30-16-15-25(33(44)43(29)30)41-34(45)47-4;1-41-32(40)37-24-14-15-28-38(31(24)39)27(18-42-28)30-34-17-26(36-30)22-12-8-20(9-13-22)19-6-10-21(11-7-19)25-16-33-29(35-25)23-4-2-3-5-23/h10-17,23-25,32-33,36-38H,5-9,18-22H2,1-4H3,(H,45,51)(H,46,52);9-16,20-21,23,28,31-34H,7-8,17-19,22H2,1-6H3,(H,42,44)(H,43,45)(H,46,53)(H,47,52);7-14,18-19,25,28-30H,5-6,15-17,20H2,1-4H3,(H,37,39)(H,38,40)(H,41,45);6-13,16-17,23-24,27-28H,2-5,14-15,18H2,1H3,(H,33,35)(H,34,36)(H,37,40)/t32-,33+,36+,37+,38+;28-,31-,32-,33-,34-;25-,28+,29-,30-;24-,27-,28-/m1000/s1
InChIKeyKHKBYEYQHZFCNU-BZWCQHKZSA-N
MW2784.43 g/mol
LogP26.09
Rot. Bonds30

About tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (PubChem CID 159135211) has the molecular formula C151H175N27O20S3 and a molecular weight of 2784.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
PubChem CID159135211
Molecular FormulaC151H175N27O20S3
Molecular Weight2784.43 g/mol
Exact Mass2782.27
IUPAC Nametert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CS[C@H]6CC[C@H](NC(=O)OC(C)(C)C)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)cc4)C3)N2C1=O.COC(=O)N[C@H]1CC[C@@H]2SC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)cc4)[nH]3)N2C1=O.COC(=O)N[C@H]1CC[C@@H]2SC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIInChI=1S/C42H50N6O6.C41H50N8O6S.C36H41N7O5S.C32H34N6O3S/c1-25(2)38(46-42(52)54-4)40(50)47-20-6-9-36(47)34-21-30(23-43-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-22-35(44-24-31)37-19-18-32-7-5-8-33(39(49)48(32)37)45-41(51)53-3;1-23(2)34(47-39(52)54-6)38(51)48-19-7-8-31(48)35-42-20-29(44-35)26-13-9-24(10-14-26)25-11-15-27(16-12-25)30-21-43-36(45-30)32-22-56-33-18-17-28(37(50)49(32)33)46-40(53)55-41(3,4)5;1-36(2,3)48-35(46)42-17-5-6-28(42)31-37-18-26(39-31)23-11-7-21(8-12-23)22-9-13-24(14-10-22)27-19-38-32(40-27)29-20-49-30-16-15-25(33(44)43(29)30)41-34(45)47-4;1-41-32(40)37-24-14-15-28-38(31(24)39)27(18-42-28)30-34-17-26(36-30)22-12-8-20(9-13-22)19-6-10-21(11-7-19)25-16-33-29(35-25)23-4-2-3-5-23/h10-17,23-25,32-33,36-38H,5-9,18-22H2,1-4H3,(H,45,51)(H,46,52);9-16,20-21,23,28,31-34H,7-8,17-19,22H2,1-6H3,(H,42,44)(H,43,45)(H,46,53)(H,47,52);7-14,18-19,25,28-30H,5-6,15-17,20H2,1-4H3,(H,37,39)(H,38,40)(H,41,45);6-13,16-17,23-24,27-28H,2-5,14-15,18H2,1H3,(H,33,35)(H,34,36)(H,37,40)/t32-,33+,36+,37+,38+;28-,31-,32-,33-,34-;25-,28+,29-,30-;24-,27-,28-/m1000/s1
InChIKeyKHKBYEYQHZFCNU-BZWCQHKZSA-N
XLogP26.09
TPSA578.18 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.43
LogP ≤ 526.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate with MolForge

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Related Compounds

methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 58566022
methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 70640755
benzyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 58566002
tert-butyl (2S,4S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157352390
methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 157139792
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58490898
methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58490320
methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 161001921
methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163436385
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 161344252
tert-butyl N-[1-[[5-[4-[4-[2-[(2R)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
CID 66620368
methyl N-[1-[2-[5-[4-[4-[2-(6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (CID 159135211) is tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CS[C@H]6CC[C@H](NC(=O)OC(C)(C)C)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)cc4)C3)N2C1=O.COC(=O)N[C@H]1CC[C@@H]2SC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)cc4)[nH]3)N2C1=O.COC(=O)N[C@H]1CC[C@@H]2SC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.
What is the InChIKey of tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The InChIKey is KHKBYEYQHZFCNU-BZWCQHKZSA-N. The full InChI is InChI=1S/C42H50N6O6.C41H50N8O6S.C36H41N7O5S.C32H34N6O3S/c1-25(2)38(46-42(52)54-4)40(50)47-20-6-9-36(47)34-21-30(23-43-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-22-35(44-24-31)37-19-18-32-7-5-8-33(39(49)48(32)37)45-41(51)53-3;1-23(2)34(47-39(52)54-6)38(51)48-19-7-8-31(48)35-42-20-29(44-35)26-13-9-24(10-14-26)25-11-15-27(16-12-25)30-21-43-36(45-30)32-22-56-33-18-17-28(37(50)49(32)33)46-40(53)55-41(3,4)5;1-36(2,3)48-35(46)42-17-5-6-28(42)31-37-18-26(39-31)23-11-7-21(8-12-23)22-9-13-24(14-10-22)27-19-38-32(40-27)29-20-49-30-16-15-25(33(44)43(29)30)41-34(45)47-4;1-41-32(40)37-24-14-15-28-38(31(24)39)27(18-42-28)30-34-17-26(36-30)22-12-8-20(9-13-22)19-6-10-21(11-7-19)25-16-33-29(35-25)23-4-2-3-5-23/h10-17,23-25,32-33,36-38H,5-9,18-22H2,1-4H3,(H,45,51)(H,46,52);9-16,20-21,23,28,31-34H,7-8,17-19,22H2,1-6H3,(H,42,44)(H,43,45)(H,46,53)(H,47,52);7-14,18-19,25,28-30H,5-6,15-17,20H2,1-4H3,(H,37,39)(H,38,40)(H,41,45);6-13,16-17,23-24,27-28H,2-5,14-15,18H2,1H3,(H,33,35)(H,34,36)(H,37,40)/t32-,33+,36+,37+,38+;28-,31-,32-,33-,34-;25-,28+,29-,30-;24-,27-,28-/m1000/s1.
What are the key properties of tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate has a molecular weight of 2784.43 g/mol, XLogP of 26.09, 30 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;tert-butyl (2R)-2-[5-[4-[4-[2-[(3R,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(3R,6S,8aS)-3-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate;methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 159135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).