[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate

C165H214Cl2N32O27S5 — CID 158102896

IUPAC[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.O.O.O.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C42H52Cl2N8O6S2.3C41H52N8O6S.3H2O/c1-22(2)30(19-57-58-21-45)40(53)51-17-24(20-59)15-31(51)38-46-34(36(43)49-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)35-37(44)50-39(47-35)32-16-29(60-6)18-52(32)41(54)33(23(3)4)48-42(55)56-5;3*1-23(2)34(46-40(52)54-5)38(50)48-18-8-9-32(48)36-42-20-30(44-36)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-21-43-37(45-31)33-19-29(56-7)22-49(33)39(51)35(24(3)4)47-41(53)55-6;;;/h7-14,21-24,29-33,45,59H,15-20H2,1-6H3,(H,46,49)(H,47,50)(H,48,55);3*10-17,20-21,23-24,29,32-35H,8-9,18-19,22H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53);3*1H2/b45-21+;;;;;;/t24-,29-,30-,31-,32-,33-;3*29-,32-,33-,34-,35-;;;/m0000.../s1
InChIKeyKLACHTPZCQOSPY-AMWOYKBYSA-N
MW3308.96 g/mol
LogP25.69
Rot. Bonds52

About [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate

[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate (PubChem CID 158102896) has the molecular formula C165H214Cl2N32O27S5 and a molecular weight of 3308.96 g/mol. Its IUPAC name is [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate.

Molecular Properties

Compound Name[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate
PubChem CID158102896
Molecular FormulaC165H214Cl2N32O27S5
Molecular Weight3308.96 g/mol
Exact Mass3305.43
IUPAC Name[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.O.O.O.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C42H52Cl2N8O6S2.3C41H52N8O6S.3H2O/c1-22(2)30(19-57-58-21-45)40(53)51-17-24(20-59)15-31(51)38-46-34(36(43)49-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)35-37(44)50-39(47-35)32-16-29(60-6)18-52(32)41(54)33(23(3)4)48-42(55)56-5;3*1-23(2)34(46-40(52)54-5)38(50)48-18-8-9-32(48)36-42-20-30(44-36)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-21-43-37(45-31)33-19-29(56-7)22-49(33)39(51)35(24(3)4)47-41(53)55-6;;;/h7-14,21-24,29-33,45,59H,15-20H2,1-6H3,(H,46,49)(H,47,50)(H,48,55);3*10-17,20-21,23-24,29,32-35H,8-9,18-19,22H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53);3*1H2/b45-21+;;;;;;/t24-,29-,30-,31-,32-,33-;3*29-,32-,33-,34-,35-;;;/m0000.../s1
InChIKeyKLACHTPZCQOSPY-AMWOYKBYSA-N
XLogP25.69
TPSA797.04 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds52
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003308.96
LogP ≤ 525.69
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162240057
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methoxysulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126541659
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56849058
methyl N-[1-[(2S)-2-[5-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299620
methyl N-[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56961754
[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 126506018
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 56961876
methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53251325
methyl N-[(2S)-1-[(2S,4S)-2-[5-[3-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 56961376
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610424
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-(difluoromethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610158
methyl N-[(2S)-1-[(2S)-2-[5-iodo-4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58519379

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate?
The IUPAC name of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate (CID 158102896) is [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate.
What is the SMILES notation for [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate?
The canonical SMILES for [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.O.O.O.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C.
What is the InChIKey of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate?
The InChIKey is KLACHTPZCQOSPY-AMWOYKBYSA-N. The full InChI is InChI=1S/C42H52Cl2N8O6S2.3C41H52N8O6S.3H2O/c1-22(2)30(19-57-58-21-45)40(53)51-17-24(20-59)15-31(51)38-46-34(36(43)49-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)35-37(44)50-39(47-35)32-16-29(60-6)18-52(32)41(54)33(23(3)4)48-42(55)56-5;3*1-23(2)34(46-40(52)54-5)38(50)48-18-8-9-32(48)36-42-20-30(44-36)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-21-43-37(45-31)33-19-29(56-7)22-49(33)39(51)35(24(3)4)47-41(53)55-6;;;/h7-14,21-24,29-33,45,59H,15-20H2,1-6H3,(H,46,49)(H,47,50)(H,48,55);3*10-17,20-21,23-24,29,32-35H,8-9,18-19,22H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53);3*1H2/b45-21+;;;;;;/t24-,29-,30-,31-,32-,33-;3*29-,32-,33-,34-,35-;;;/m0000.../s1.
What are the key properties of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate?
[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate has a molecular weight of 3308.96 g/mol, XLogP of 25.69, 52 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);trihydrate is sourced from PubChem (CID 158102896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).