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

C205H221FN30O15 — CID 158548463

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccc(C(C)(C)C)cc3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3cccc(-c4ccccc4)c3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3cccc(C(C)(C)C)c3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccccc3C)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccccc3F)c2)[nH]1)C(C)C
InChIInChI=1S/C44H44N6O3.2C42H48N6O3.C39H42N6O3.C38H39FN6O3/c1-29(2)40(49-44(52)53-3)43(51)50-24-12-21-39(50)42-46-28-38(48-42)35-23-22-31(15-9-10-20-36-27-45-41(47-36)32-16-7-8-17-32)37(26-35)34-19-11-18-33(25-34)30-13-5-4-6-14-30;1-27(2)37(47-41(50)51-6)40(49)48-22-12-19-36(48)39-44-26-35(46-39)31-21-20-28(34(24-31)30-16-11-17-32(23-30)42(3,4)5)13-9-10-18-33-25-43-38(45-33)29-14-7-8-15-29;1-27(2)37(47-41(50)51-6)40(49)48-23-11-16-36(48)39-44-26-35(46-39)31-18-17-28(34(24-31)29-19-21-32(22-20-29)42(3,4)5)12-9-10-15-33-25-43-38(45-33)30-13-7-8-14-30;1-25(2)35(44-39(47)48-4)38(46)45-21-11-18-34(45)37-41-24-33(43-37)29-20-19-27(32(22-29)31-17-10-5-12-26(31)3)13-8-9-16-30-23-40-36(42-30)28-14-6-7-15-28;1-24(2)34(44-38(47)48-3)37(46)45-20-10-17-33(45)36-41-23-32(43-36)27-19-18-25(30(21-27)29-15-8-9-16-31(29)39)11-6-7-14-28-22-40-35(42-28)26-12-4-5-13-26/h4-6,11,13-14,18-19,22-23,25-29,32,39-40H,7-8,12,16-17,21,24H2,1-3H3,(H,45,47)(H,46,48)(H,49,52);11,16-17,20-21,23-27,29,36-37H,7-8,12,14-15,19,22H2,1-6H3,(H,43,45)(H,44,46)(H,47,50);17-22,24-27,30,36-37H,7-8,11,13-14,16,23H2,1-6H3,(H,43,45)(H,44,46)(H,47,50);5,10,12,17,19-20,22-25,28,34-35H,6-7,11,14-15,18,21H2,1-4H3,(H,40,42)(H,41,43)(H,44,47);8-9,15-16,18-19,21-24,26,33-34H,4-5,10,12-13,17,20H2,1-3H3,(H,40,42)(H,41,43)(H,44,47)/t39-,40-;2*36-,37-;34-,35-;33-,34-/m00000/s1
InChIKeyHPKPQDAAYBUBJO-YGAMZYLMSA-N
MW3364.22 g/mol
LogP37.57
Rot. Bonds36

About 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

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 (PubChem CID 158548463) has the molecular formula C205H221FN30O15 and a molecular weight of 3364.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158548463
Molecular FormulaC205H221FN30O15
Molecular Weight3364.22 g/mol
Exact Mass3361.74
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccc(C(C)(C)C)cc3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3cccc(-c4ccccc4)c3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3cccc(C(C)(C)C)c3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccccc3C)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccccc3F)c2)[nH]1)C(C)C
InChIInChI=1S/C44H44N6O3.2C42H48N6O3.C39H42N6O3.C38H39FN6O3/c1-29(2)40(49-44(52)53-3)43(51)50-24-12-21-39(50)42-46-28-38(48-42)35-23-22-31(15-9-10-20-36-27-45-41(47-36)32-16-7-8-17-32)37(26-35)34-19-11-18-33(25-34)30-13-5-4-6-14-30;1-27(2)37(47-41(50)51-6)40(49)48-22-12-19-36(48)39-44-26-35(46-39)31-21-20-28(34(24-31)30-16-11-17-32(23-30)42(3,4)5)13-9-10-18-33-25-43-38(45-33)29-14-7-8-15-29;1-27(2)37(47-41(50)51-6)40(49)48-23-11-16-36(48)39-44-26-35(46-39)31-18-17-28(34(24-31)29-19-21-32(22-20-29)42(3,4)5)12-9-10-15-33-25-43-38(45-33)30-13-7-8-14-30;1-25(2)35(44-39(47)48-4)38(46)45-21-11-18-34(45)37-41-24-33(43-37)29-20-19-27(32(22-29)31-17-10-5-12-26(31)3)13-8-9-16-30-23-40-36(42-30)28-14-6-7-15-28;1-24(2)34(44-38(47)48-3)37(46)45-20-10-17-33(45)36-41-23-32(43-36)27-19-18-25(30(21-27)29-15-8-9-16-31(29)39)11-6-7-14-28-22-40-35(42-28)26-12-4-5-13-26/h4-6,11,13-14,18-19,22-23,25-29,32,39-40H,7-8,12,16-17,21,24H2,1-3H3,(H,45,47)(H,46,48)(H,49,52);11,16-17,20-21,23-27,29,36-37H,7-8,12,14-15,19,22H2,1-6H3,(H,43,45)(H,44,46)(H,47,50);17-22,24-27,30,36-37H,7-8,11,13-14,16,23H2,1-6H3,(H,43,45)(H,44,46)(H,47,50);5,10,12,17,19-20,22-25,28,34-35H,6-7,11,14-15,18,21H2,1-4H3,(H,40,42)(H,41,43)(H,44,47);8-9,15-16,18-19,21-24,26,33-34H,4-5,10,12-13,17,20H2,1-3H3,(H,40,42)(H,41,43)(H,44,47)/t39-,40-;2*36-,37-;34-,35-;33-,34-/m00000/s1
InChIKeyHPKPQDAAYBUBJO-YGAMZYLMSA-N
XLogP37.57
TPSA580.00 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003364.22
LogP ≤ 537.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(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
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
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
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
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-[2-[2-[5-[4-[2-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647236
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccc(C(C)(C)C)cc3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3cccc(-c4ccccc4)c3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3cccc(C(C)(C)C)c3)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccccc3C)c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc(C4CCCC4)[nH]3)c(-c3ccccc3F)c2)[nH]1)C(C)C.
What is the InChIKey of 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?
The InChIKey is HPKPQDAAYBUBJO-YGAMZYLMSA-N. The full InChI is InChI=1S/C44H44N6O3.2C42H48N6O3.C39H42N6O3.C38H39FN6O3/c1-29(2)40(49-44(52)53-3)43(51)50-24-12-21-39(50)42-46-28-38(48-42)35-23-22-31(15-9-10-20-36-27-45-41(47-36)32-16-7-8-17-32)37(26-35)34-19-11-18-33(25-34)30-13-5-4-6-14-30;1-27(2)37(47-41(50)51-6)40(49)48-22-12-19-36(48)39-44-26-35(46-39)31-21-20-28(34(24-31)30-16-11-17-32(23-30)42(3,4)5)13-9-10-18-33-25-43-38(45-33)29-14-7-8-15-29;1-27(2)37(47-41(50)51-6)40(49)48-23-11-16-36(48)39-44-26-35(46-39)31-18-17-28(34(24-31)29-19-21-32(22-20-29)42(3,4)5)12-9-10-15-33-25-43-38(45-33)30-13-7-8-14-30;1-25(2)35(44-39(47)48-4)38(46)45-21-11-18-34(45)37-41-24-33(43-37)29-20-19-27(32(22-29)31-17-10-5-12-26(31)3)13-8-9-16-30-23-40-36(42-30)28-14-6-7-15-28;1-24(2)34(44-38(47)48-3)37(46)45-20-10-17-33(45)36-41-23-32(43-36)27-19-18-25(30(21-27)29-15-8-9-16-31(29)39)11-6-7-14-28-22-40-35(42-28)26-12-4-5-13-26/h4-6,11,13-14,18-19,22-23,25-29,32,39-40H,7-8,12,16-17,21,24H2,1-3H3,(H,45,47)(H,46,48)(H,49,52);11,16-17,20-21,23-27,29,36-37H,7-8,12,14-15,19,22H2,1-6H3,(H,43,45)(H,44,46)(H,47,50);17-22,24-27,30,36-37H,7-8,11,13-14,16,23H2,1-6H3,(H,43,45)(H,44,46)(H,47,50);5,10,12,17,19-20,22-25,28,34-35H,6-7,11,14-15,18,21H2,1-4H3,(H,40,42)(H,41,43)(H,44,47);8-9,15-16,18-19,21-24,26,33-34H,4-5,10,12-13,17,20H2,1-3H3,(H,40,42)(H,41,43)(H,44,47)/t39-,40-;2*36-,37-;34-,35-;33-,34-/m00000/s1.
What are the key properties of 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?
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 has a molecular weight of 3364.22 g/mol, XLogP of 37.57, 36 rotatable bonds, 15 hydrogen bond donors, and 25 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-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 is sourced from PubChem (CID 158548463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).