methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid

C240H270N40O36S2 — CID 161146808

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(C(C)(C)C)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C50H54N8O6.C48H58N8O6.3C44H50N8O6.C10H8O6S2/c1-31(2)43(55-49(61)63-5)47(59)57-25-13-21-41(57)45-51-29-38(53-45)20-11-10-17-34-23-24-37(28-39(34)36-19-12-18-35(27-36)33-15-8-7-9-16-33)40-30-52-46(54-40)42-22-14-26-58(42)48(60)44(32(3)4)56-50(62)64-6;1-29(2)40(53-46(59)61-8)44(57)55-23-13-19-38(55)42-49-27-35(51-42)18-11-10-15-31-21-22-33(26-36(31)32-16-12-17-34(25-32)48(5,6)7)37-28-50-43(52-37)39-20-14-24-56(39)45(58)41(30(3)4)54-47(60)62-9;3*1-27(2)37(49-43(55)57-5)41(53)51-22-12-18-35(51)39-45-25-32(47-39)17-11-10-16-30-20-21-31(24-33(30)29-14-8-7-9-15-29)34-26-46-40(48-34)36-19-13-23-52(36)42(54)38(28(3)4)50-44(56)58-6;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h7-9,12,15-16,18-19,23-24,27-32,41-44H,13-14,21-22,25-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);12,16-17,21-22,25-30,38-41H,13-14,19-20,23-24H2,1-9H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);3*7-9,14-15,20-21,24-28,35-38H,12-13,18-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-6H,(H,11,12,13)(H,14,15,16)/t41-,42-,43-,44-;38-,39-,40-,41-;3*35-,36-,37-,38-;/m00000./s1
InChIKeyUODWAWIZVIHDGP-XEAQFQHZSA-N
MW4355.18 g/mol
LogP34.09
Rot. Bonds53

About methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid

methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid (PubChem CID 161146808) has the molecular formula C240H270N40O36S2 and a molecular weight of 4355.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid
PubChem CID161146808
Molecular FormulaC240H270N40O36S2
Molecular Weight4355.18 g/mol
Exact Mass4352.00
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(C(C)(C)C)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C50H54N8O6.C48H58N8O6.3C44H50N8O6.C10H8O6S2/c1-31(2)43(55-49(61)63-5)47(59)57-25-13-21-41(57)45-51-29-38(53-45)20-11-10-17-34-23-24-37(28-39(34)36-19-12-18-35(27-36)33-15-8-7-9-16-33)40-30-52-46(54-40)42-22-14-26-58(42)48(60)44(32(3)4)56-50(62)64-6;1-29(2)40(53-46(59)61-8)44(57)55-23-13-19-38(55)42-49-27-35(51-42)18-11-10-15-31-21-22-33(26-36(31)32-16-12-17-34(25-32)48(5,6)7)37-28-50-43(52-37)39-20-14-24-56(39)45(58)41(30(3)4)54-47(60)62-9;3*1-27(2)37(49-43(55)57-5)41(53)51-22-12-18-35(51)39-45-25-32(47-39)17-11-10-16-30-20-21-31(24-33(30)29-14-8-7-9-15-29)34-26-46-40(48-34)36-19-13-23-52(36)42(54)38(28(3)4)50-44(56)58-6;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h7-9,12,15-16,18-19,23-24,27-32,41-44H,13-14,21-22,25-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);12,16-17,21-22,25-30,38-41H,13-14,19-20,23-24H2,1-9H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);3*7-9,14-15,20-21,24-28,35-38H,12-13,18-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-6H,(H,11,12,13)(H,14,15,16)/t41-,42-,43-,44-;38-,39-,40-,41-;3*35-,36-,37-,38-;/m00000./s1
InChIKeyUODWAWIZVIHDGP-XEAQFQHZSA-N
XLogP34.09
TPSA981.94 Ų
H-Bond Donors22
H-Bond Acceptors44
Rotatable Bonds53
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004355.18
LogP ≤ 534.09
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1044

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 140776212
methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-(2-cyclopentyl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-(4-tert-butylphenyl)-4-[4-(2-cyclopentyl-1H-imidazol-5-yl)buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)buta-1,3-diynyl]-3-(2-fluorophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)buta-1,3-diynyl]-3-(2-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158548463
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647039
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;naphthalene-1,5-disulfonic acid
CID 118570970
methyl N-[3-methoxy-1-[2-[5-[4-[4-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 171150098
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-phenyl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 126670714
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 140776182
methyl N-[(2S)-1-[2-[5-[3-(3-tert-butylphenyl)-4-iodophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126646797
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 126646829
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 126646833
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-pyridin-3-yl-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;tetrahydrochloride
CID 140776220
methyl N-[(2S)-1-[(2S)-2-[5-[3-(2-fluorophenyl)-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126671134

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid (CID 161146808) is methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(-c3ccccc3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2cccc(C(C)(C)C)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid?
The InChIKey is UODWAWIZVIHDGP-XEAQFQHZSA-N. The full InChI is InChI=1S/C50H54N8O6.C48H58N8O6.3C44H50N8O6.C10H8O6S2/c1-31(2)43(55-49(61)63-5)47(59)57-25-13-21-41(57)45-51-29-38(53-45)20-11-10-17-34-23-24-37(28-39(34)36-19-12-18-35(27-36)33-15-8-7-9-16-33)40-30-52-46(54-40)42-22-14-26-58(42)48(60)44(32(3)4)56-50(62)64-6;1-29(2)40(53-46(59)61-8)44(57)55-23-13-19-38(55)42-49-27-35(51-42)18-11-10-15-31-21-22-33(26-36(31)32-16-12-17-34(25-32)48(5,6)7)37-28-50-43(52-37)39-20-14-24-56(39)45(58)41(30(3)4)54-47(60)62-9;3*1-27(2)37(49-43(55)57-5)41(53)51-22-12-18-35(51)39-45-25-32(47-39)17-11-10-16-30-20-21-31(24-33(30)29-14-8-7-9-15-29)34-26-46-40(48-34)36-19-13-23-52(36)42(54)38(28(3)4)50-44(56)58-6;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h7-9,12,15-16,18-19,23-24,27-32,41-44H,13-14,21-22,25-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);12,16-17,21-22,25-30,38-41H,13-14,19-20,23-24H2,1-9H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);3*7-9,14-15,20-21,24-28,35-38H,12-13,18-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-6H,(H,11,12,13)(H,14,15,16)/t41-,42-,43-,44-;38-,39-,40-,41-;3*35-,36-,37-,38-;/m00000./s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid?
methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid has a molecular weight of 4355.18 g/mol, XLogP of 34.09, 53 rotatable bonds, 22 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-(3-tert-butylphenyl)-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tris(methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3-(3-phenylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 161146808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).