(2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide

C204H234ClF2N43O22S4 — CID 165062202

IUPAC(2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCCCOc1ccc(CN2CCN(c3cc(-c4ccccc4C)nnc3N)CC2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C)CC2)C(C)(C)C)c(/N=N/c2ccc(CCNC(=O)CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(CCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1
InChIInChI=1S/C57H65ClN12O6S2.C50H55N9O8.C49H58FN11O4S.C48H56FN11O4S/c1-31-33(3)78-54-47(31)48(36-13-15-39(58)16-14-36)63-43(51-68-65-34(4)70(51)54)27-46(73)60-24-20-45(72)59-23-19-35-9-17-40(18-10-35)66-67-42-25-37(49-32(2)62-30-77-49)11-12-38(42)28-61-52(74)44-26-41(71)29-69(44)53(75)50(56(5,6)7)64-55(76)57(8)21-22-57;1-32-10-6-7-12-37(32)41-28-43(48(51)56-55-41)58-23-21-57(22-24-58)29-33-15-17-36(18-16-33)66-25-8-4-5-11-35(60)31-67-47-44(64-2)26-34(27-45(47)65-3)53-54-40-14-9-13-38-39(40)30-59(50(38)63)42-19-20-46(61)52-49(42)62;1-30-24-40(61(28-30)46(64)43(48(3,4)5)54-47(65)49(50)17-18-49)45(63)52-27-34-13-12-33(42-31(2)53-29-66-42)25-37(34)56-55-35-14-10-32(11-15-35)16-19-59-20-22-60(23-21-59)39-26-38(57-58-44(39)51)36-8-6-7-9-41(36)62;1-29-22-39(60(26-29)45(63)42(47(3,4)5)53-46(64)48(49)16-17-48)44(62)51-25-33-13-12-32(41-30(2)52-28-65-41)23-36(33)55-54-34-14-10-31(11-15-34)27-58-18-20-59(21-19-58)38-24-37(56-57-43(38)50)35-8-6-7-9-40(35)61/h9-18,25,30,41,43-44,50,71H,19-24,26-29H2,1-8H3,(H,59,72)(H,60,73)(H,61,74)(H,64,76);6-7,9-10,12-18,26-28,42H,4-5,8,11,19-25,29-31H2,1-3H3,(H2,51,56)(H,52,61,62);6-15,25-26,29-30,40,43,62H,16-24,27-28H2,1-5H3,(H2,51,58)(H,52,63)(H,54,65);6-15,23-24,28-29,39,42,61H,16-22,25-27H2,1-5H3,(H2,50,57)(H,51,62)(H,53,64)/b67-66+;54-53+;56-55+;55-54+/t41-,43+,44+,50-;;30-,40+,43+;29-,39+,42+/m1.00/s1
InChIKeyRJVAZDJVNQCXFR-BPTPOTFISA-N
MW3842.11 g/mol
LogP30.97
Rot. Bonds64

About (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 165062202) has the molecular formula C204H234ClF2N43O22S4 and a molecular weight of 3842.11 g/mol. Its IUPAC name is (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID165062202
Molecular FormulaC204H234ClF2N43O22S4
Molecular Weight3842.11 g/mol
Exact Mass3838.71
IUPAC Name(2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCCCOc1ccc(CN2CCN(c3cc(-c4ccccc4C)nnc3N)CC2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C)CC2)C(C)(C)C)c(/N=N/c2ccc(CCNC(=O)CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(CCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1
InChIInChI=1S/C57H65ClN12O6S2.C50H55N9O8.C49H58FN11O4S.C48H56FN11O4S/c1-31-33(3)78-54-47(31)48(36-13-15-39(58)16-14-36)63-43(51-68-65-34(4)70(51)54)27-46(73)60-24-20-45(72)59-23-19-35-9-17-40(18-10-35)66-67-42-25-37(49-32(2)62-30-77-49)11-12-38(42)28-61-52(74)44-26-41(71)29-69(44)53(75)50(56(5,6)7)64-55(76)57(8)21-22-57;1-32-10-6-7-12-37(32)41-28-43(48(51)56-55-41)58-23-21-57(22-24-58)29-33-15-17-36(18-16-33)66-25-8-4-5-11-35(60)31-67-47-44(64-2)26-34(27-45(47)65-3)53-54-40-14-9-13-38-39(40)30-59(50(38)63)42-19-20-46(61)52-49(42)62;1-30-24-40(61(28-30)46(64)43(48(3,4)5)54-47(65)49(50)17-18-49)45(63)52-27-34-13-12-33(42-31(2)53-29-66-42)25-37(34)56-55-35-14-10-32(11-15-35)16-19-59-20-22-60(23-21-59)39-26-38(57-58-44(39)51)36-8-6-7-9-41(36)62;1-29-22-39(60(26-29)45(63)42(47(3,4)5)53-46(64)48(49)16-17-48)44(62)51-25-33-13-12-32(41-30(2)52-28-65-41)23-36(33)55-54-34-14-10-31(11-15-34)27-58-18-20-59(21-19-58)38-24-37(56-57-43(38)50)35-8-6-7-9-40(35)61/h9-18,25,30,41,43-44,50,71H,19-24,26-29H2,1-8H3,(H,59,72)(H,60,73)(H,61,74)(H,64,76);6-7,9-10,12-18,26-28,42H,4-5,8,11,19-25,29-31H2,1-3H3,(H2,51,56)(H,52,61,62);6-15,25-26,29-30,40,43,62H,16-24,27-28H2,1-5H3,(H2,51,58)(H,52,63)(H,54,65);6-15,23-24,28-29,39,42,61H,16-22,25-27H2,1-5H3,(H2,50,57)(H,51,62)(H,53,64)/b67-66+;54-53+;56-55+;55-54+/t41-,43+,44+,50-;;30-,40+,43+;29-,39+,42+/m1.00/s1
InChIKeyRJVAZDJVNQCXFR-BPTPOTFISA-N
XLogP30.97
TPSA830.35 Ų
H-Bond Donors15
H-Bond Acceptors56
Rotatable Bonds64
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003842.11
LogP ≤ 530.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1056

Analyze (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 165062202) is (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCCCOc1ccc(CN2CCN(c3cc(-c4ccccc4C)nnc3N)CC2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C)CC2)C(C)(C)C)c(/N=N/c2ccc(CCNC(=O)CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(CCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.
What is the InChIKey of (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RJVAZDJVNQCXFR-BPTPOTFISA-N. The full InChI is InChI=1S/C57H65ClN12O6S2.C50H55N9O8.C49H58FN11O4S.C48H56FN11O4S/c1-31-33(3)78-54-47(31)48(36-13-15-39(58)16-14-36)63-43(51-68-65-34(4)70(51)54)27-46(73)60-24-20-45(72)59-23-19-35-9-17-40(18-10-35)66-67-42-25-37(49-32(2)62-30-77-49)11-12-38(42)28-61-52(74)44-26-41(71)29-69(44)53(75)50(56(5,6)7)64-55(76)57(8)21-22-57;1-32-10-6-7-12-37(32)41-28-43(48(51)56-55-41)58-23-21-57(22-24-58)29-33-15-17-36(18-16-33)66-25-8-4-5-11-35(60)31-67-47-44(64-2)26-34(27-45(47)65-3)53-54-40-14-9-13-38-39(40)30-59(50(38)63)42-19-20-46(61)52-49(42)62;1-30-24-40(61(28-30)46(64)43(48(3,4)5)54-47(65)49(50)17-18-49)45(63)52-27-34-13-12-33(42-31(2)53-29-66-42)25-37(34)56-55-35-14-10-32(11-15-35)16-19-59-20-22-60(23-21-59)39-26-38(57-58-44(39)51)36-8-6-7-9-41(36)62;1-29-22-39(60(26-29)45(63)42(47(3,4)5)53-46(64)48(49)16-17-48)44(62)51-25-33-13-12-32(41-30(2)52-28-65-41)23-36(33)55-54-34-14-10-31(11-15-34)27-58-18-20-59(21-19-58)38-24-37(56-57-43(38)50)35-8-6-7-9-40(35)61/h9-18,25,30,41,43-44,50,71H,19-24,26-29H2,1-8H3,(H,59,72)(H,60,73)(H,61,74)(H,64,76);6-7,9-10,12-18,26-28,42H,4-5,8,11,19-25,29-31H2,1-3H3,(H2,51,56)(H,52,61,62);6-15,25-26,29-30,40,43,62H,16-24,27-28H2,1-5H3,(H2,51,58)(H,52,63)(H,54,65);6-15,23-24,28-29,39,42,61H,16-22,25-27H2,1-5H3,(H2,50,57)(H,51,62)(H,53,64)/b67-66+;54-53+;56-55+;55-54+/t41-,43+,44+,50-;;30-,40+,43+;29-,39+,42+/m1.00/s1.
What are the key properties of (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 3842.11 g/mol, XLogP of 30.97, 64 rotatable bonds, 15 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;3-[7-[[4-[7-[4-[[4-[3-amino-6-(2-methylphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]-2-oxoheptoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(2S,4R)-N-[[2-[[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propanoylamino]ethyl]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 165062202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).