4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide

C240H280N32O18S8 — CID 159002676

IUPAC4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide
SMILESCN1CCN(CCCC(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CCCN6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.O=C(CCCN1CCCCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCNCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCNCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCOCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C61H73N9O4S2.C61H71N7O4S2.C59H69N9O4S2.C59H67N7O6S2/c1-65-33-37-67(38-34-65)29-9-17-50(71)41-51(46-13-5-3-6-14-46)60(73)69-31-10-18-52(69)58-62-42-54(75-58)47-25-21-44(22-26-47)45-23-27-48(28-24-45)55-43-63-59(76-55)53-19-11-32-70(53)61(74)57(49-15-7-4-8-16-49)64-56(72)20-12-30-68-39-35-66(2)36-40-68;69-50(21-13-37-65-33-9-3-10-34-65)41-51(46-17-5-1-6-18-46)60(71)67-39-14-22-52(67)58-62-42-54(73-58)47-29-25-44(26-30-47)45-27-31-48(32-28-45)55-43-63-59(74-55)53-23-15-40-68(53)61(72)57(49-19-7-2-8-20-49)64-56(70)24-16-38-66-35-11-4-12-36-66;69-48(15-7-31-65-35-27-60-28-36-65)39-49(44-11-3-1-4-12-44)58(71)67-33-8-16-50(67)56-62-40-52(73-56)45-23-19-42(20-24-45)43-21-25-46(26-22-43)53-41-63-57(74-53)51-17-9-34-68(51)59(72)55(47-13-5-2-6-14-47)64-54(70)18-10-32-66-37-29-61-30-38-66;67-48(15-7-27-63-31-35-71-36-32-63)39-49(44-11-3-1-4-12-44)58(69)65-29-8-16-50(65)56-60-40-52(73-56)45-23-19-42(20-24-45)43-21-25-46(26-22-43)53-41-61-57(74-53)51-17-9-30-66(51)59(70)55(47-13-5-2-6-14-47)62-54(68)18-10-28-64-33-37-72-38-34-64/h3-8,13-16,21-28,42-43,51-53,57H,9-12,17-20,29-41H2,1-2H3,(H,64,72);1-2,5-8,17-20,25-32,42-43,51-53,57H,3-4,9-16,21-24,33-41H2,(H,64,70);1-6,11-14,19-26,40-41,49-51,55,60-61H,7-10,15-18,27-39H2,(H,64,70);1-6,11-14,19-26,40-41,49-51,55H,7-10,15-18,27-39H2,(H,62,68)/t2*51-,52+,53+,57-;2*49-,50+,51+,55-/m1111/s1
InChIKeyJRNJXAIIUDSHLG-XWPQYZBQSA-N
MW4157.62 g/mol
LogP40.30
Rot. Bonds80

About 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide

4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide (PubChem CID 159002676) has the molecular formula C240H280N32O18S8 and a molecular weight of 4157.62 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide
PubChem CID159002676
Molecular FormulaC240H280N32O18S8
Molecular Weight4157.62 g/mol
Exact Mass4153.97
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide
SMILESCN1CCN(CCCC(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CCCN6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.O=C(CCCN1CCCCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCNCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCNCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCOCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C61H73N9O4S2.C61H71N7O4S2.C59H69N9O4S2.C59H67N7O6S2/c1-65-33-37-67(38-34-65)29-9-17-50(71)41-51(46-13-5-3-6-14-46)60(73)69-31-10-18-52(69)58-62-42-54(75-58)47-25-21-44(22-26-47)45-23-27-48(28-24-45)55-43-63-59(76-55)53-19-11-32-70(53)61(74)57(49-15-7-4-8-16-49)64-56(72)20-12-30-68-39-35-66(2)36-40-68;69-50(21-13-37-65-33-9-3-10-34-65)41-51(46-17-5-1-6-18-46)60(71)67-39-14-22-52(67)58-62-42-54(73-58)47-29-25-44(26-30-47)45-27-31-48(32-28-45)55-43-63-59(74-55)53-23-15-40-68(53)61(72)57(49-19-7-2-8-20-49)64-56(70)24-16-38-66-35-11-4-12-36-66;69-48(15-7-31-65-35-27-60-28-36-65)39-49(44-11-3-1-4-12-44)58(71)67-33-8-16-50(67)56-62-40-52(73-56)45-23-19-42(20-24-45)43-21-25-46(26-22-43)53-41-63-57(74-53)51-17-9-34-68(51)59(72)55(47-13-5-2-6-14-47)64-54(70)18-10-32-66-37-29-61-30-38-66;67-48(15-7-27-63-31-35-71-36-32-63)39-49(44-11-3-1-4-12-44)58(69)65-29-8-16-50(65)56-60-40-52(73-56)45-23-19-42(20-24-45)43-21-25-46(26-22-43)53-41-61-57(74-53)51-17-9-30-66(51)59(70)55(47-13-5-2-6-14-47)62-54(68)18-10-28-64-33-37-72-38-34-64/h3-8,13-16,21-28,42-43,51-53,57H,9-12,17-20,29-41H2,1-2H3,(H,64,72);1-2,5-8,17-20,25-32,42-43,51-53,57H,3-4,9-16,21-24,33-41H2,(H,64,70);1-6,11-14,19-26,40-41,49-51,55,60-61H,7-10,15-18,27-39H2,(H,64,70);1-6,11-14,19-26,40-41,49-51,55H,7-10,15-18,27-39H2,(H,62,68)/t2*51-,52+,53+,57-;2*49-,50+,51+,55-/m1111/s1
InChIKeyJRNJXAIIUDSHLG-XWPQYZBQSA-N
XLogP40.30
TPSA525.20 Ų
H-Bond Donors6
H-Bond Acceptors46
Rotatable Bonds80
Heavy Atoms298
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004157.62
LogP ≤ 540.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1046

Analyze 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-6-piperazin-1-ylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-3-piperazin-1-ylpropanamide
CID 160914456
3-morpholin-4-yl-N-[(1R)-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(3-morpholin-4-ylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 53247023
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide
CID 58294283
N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide
CID 53247022
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide
CID 58294258
1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 88934791
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-cyclohexyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclohexanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-cyclopentyl-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopentanecarboxamide
CID 158013280
methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid
CID 58294260
tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate
CID 138481665
N-[(1S)-1-cyclohexa-1,3-dien-1-yl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 138481559
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
CID 138481518
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 138481661

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide (CID 159002676) is 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide is CN1CCN(CCCC(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CCCN6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.O=C(CCCN1CCCCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCNCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCNCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.O=C(CCCN1CCOCC1)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCN5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide?
The InChIKey is JRNJXAIIUDSHLG-XWPQYZBQSA-N. The full InChI is InChI=1S/C61H73N9O4S2.C61H71N7O4S2.C59H69N9O4S2.C59H67N7O6S2/c1-65-33-37-67(38-34-65)29-9-17-50(71)41-51(46-13-5-3-6-14-46)60(73)69-31-10-18-52(69)58-62-42-54(75-58)47-25-21-44(22-26-47)45-23-27-48(28-24-45)55-43-63-59(76-55)53-19-11-32-70(53)61(74)57(49-15-7-4-8-16-49)64-56(72)20-12-30-68-39-35-66(2)36-40-68;69-50(21-13-37-65-33-9-3-10-34-65)41-51(46-17-5-1-6-18-46)60(71)67-39-14-22-52(67)58-62-42-54(73-58)47-29-25-44(26-30-47)45-27-31-48(32-28-45)55-43-63-59(74-55)53-23-15-40-68(53)61(72)57(49-19-7-2-8-20-49)64-56(70)24-16-38-66-35-11-4-12-36-66;69-48(15-7-31-65-35-27-60-28-36-65)39-49(44-11-3-1-4-12-44)58(71)67-33-8-16-50(67)56-62-40-52(73-56)45-23-19-42(20-24-45)43-21-25-46(26-22-43)53-41-63-57(74-53)51-17-9-34-68(51)59(72)55(47-13-5-2-6-14-47)64-54(70)18-10-32-66-37-29-61-30-38-66;67-48(15-7-27-63-31-35-71-36-32-63)39-49(44-11-3-1-4-12-44)58(69)65-29-8-16-50(65)56-60-40-52(73-56)45-23-19-42(20-24-45)43-21-25-46(26-22-43)53-41-61-57(74-53)51-17-9-30-66(51)59(70)55(47-13-5-2-6-14-47)62-54(68)18-10-28-64-33-37-72-38-34-64/h3-8,13-16,21-28,42-43,51-53,57H,9-12,17-20,29-41H2,1-2H3,(H,64,72);1-2,5-8,17-20,25-32,42-43,51-53,57H,3-4,9-16,21-24,33-41H2,(H,64,70);1-6,11-14,19-26,40-41,49-51,55,60-61H,7-10,15-18,27-39H2,(H,64,70);1-6,11-14,19-26,40-41,49-51,55H,7-10,15-18,27-39H2,(H,62,68)/t2*51-,52+,53+,57-;2*49-,50+,51+,55-/m1111/s1.
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide?
4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide has a molecular weight of 4157.62 g/mol, XLogP of 40.30, 80 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-(4-methylpiperazin-1-yl)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;4-morpholin-4-yl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-7-morpholin-4-yl-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperazin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperazin-1-ylbutanamide;N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-7-piperidin-1-ylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 159002676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).