(2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide

C227H288F12N32O27S — CID 160637547

IUPAC(2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide
SMILESCCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C(C)C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1
InChIInChI=1S/C41H47F3N6O4.C40H53FN6O4.C39H51FN6O4.C37H45F3N4O5.C35H41F3N4O6S.C35H51FN6O4/c1-3-37(52)48-38(40(54)50-20-18-49(19-21-50)26-32-14-7-8-17-46-32)27(2)30-15-16-35(34(42)23-30)47-39(53)33(29-11-5-4-6-12-29)24-36(51)41(43,44)31-13-9-10-28(22-31)25-45;1-5-36(49)43-37(40(51)46-22-20-45(21-23-46)26-29-10-8-7-9-11-29)28(4)31-16-17-32(33(41)24-31)25-35(48)38(30-14-12-27(3)13-15-30)44-39(50)34-18-19-42-47(34)6-2;1-4-36(48)43-37(39(50)45-22-20-44(21-23-45)26-28-12-8-6-9-13-28)27(3)30-16-17-33(32(40)24-30)42-38(49)31(29-14-10-7-11-15-29)25-35(47)34-18-19-41-46(34)5-2;1-4-32(46)43-33(35(48)44-17-15-36(3,49)16-18-44)23(2)26-13-14-30(29(38)20-26)42-34(47)28(25-10-6-5-7-11-25)21-31(45)37(39,40)27-12-8-9-24(19-27)22-41;1-3-31(44)41-32(34(46)42-14-16-49(47,48)17-15-42)22(2)25-12-13-29(28(36)19-25)40-33(45)27(24-9-5-4-6-10-24)20-30(43)35(37,38)26-11-7-8-23(18-26)21-39;1-6-32(44)39-33(35(46)41-19-17-40(18-20-41)23(3)4)24(5)26-13-14-29(28(36)21-26)38-34(45)27(25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h7-10,13-17,22-23,27,29,33,38H,3-6,11-12,18-21,24,26H2,1-2H3,(H,47,53)(H,48,52);7-11,16-19,24,27-28,30,37-38H,5-6,12-15,20-23,25-26H2,1-4H3,(H,43,49)(H,44,50);6,8-9,12-13,16-19,24,27,29,31,37H,4-5,7,10-11,14-15,20-23,25-26H2,1-3H3,(H,42,49)(H,43,48);8-9,12-14,19-20,23,25,28,33,49H,4-7,10-11,15-18,21H2,1-3H3,(H,42,47)(H,43,46);7-8,11-13,18-19,22,24,27,32H,3-6,9-10,14-17,20H2,1-2H3,(H,40,45)(H,41,44);13-16,21,23-25,27,33H,6-12,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t27-,33-,38+;27?,28-,30?,37?,38-;27-,31-,37+;23-,28?,33+;22-,27?,32+;24-,27-,33+/m000000/s1
InChIKeyRISUOJPMHXZFEZ-HWNCYHFBSA-N
MW4157.04 g/mol
LogP33.03
Rot. Bonds79

About (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide

(2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide (PubChem CID 160637547) has the molecular formula C227H288F12N32O27S and a molecular weight of 4157.04 g/mol. Its IUPAC name is (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide
PubChem CID160637547
Molecular FormulaC227H288F12N32O27S
Molecular Weight4157.04 g/mol
Exact Mass4154.17
IUPAC Name(2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide
SMILESCCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C(C)C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1
InChIInChI=1S/C41H47F3N6O4.C40H53FN6O4.C39H51FN6O4.C37H45F3N4O5.C35H41F3N4O6S.C35H51FN6O4/c1-3-37(52)48-38(40(54)50-20-18-49(19-21-50)26-32-14-7-8-17-46-32)27(2)30-15-16-35(34(42)23-30)47-39(53)33(29-11-5-4-6-12-29)24-36(51)41(43,44)31-13-9-10-28(22-31)25-45;1-5-36(49)43-37(40(51)46-22-20-45(21-23-46)26-29-10-8-7-9-11-29)28(4)31-16-17-32(33(41)24-31)25-35(48)38(30-14-12-27(3)13-15-30)44-39(50)34-18-19-42-47(34)6-2;1-4-36(48)43-37(39(50)45-22-20-44(21-23-45)26-28-12-8-6-9-13-28)27(3)30-16-17-33(32(40)24-30)42-38(49)31(29-14-10-7-11-15-29)25-35(47)34-18-19-41-46(34)5-2;1-4-32(46)43-33(35(48)44-17-15-36(3,49)16-18-44)23(2)26-13-14-30(29(38)20-26)42-34(47)28(25-10-6-5-7-11-25)21-31(45)37(39,40)27-12-8-9-24(19-27)22-41;1-3-31(44)41-32(34(46)42-14-16-49(47,48)17-15-42)22(2)25-12-13-29(28(36)19-25)40-33(45)27(24-9-5-4-6-10-24)20-30(43)35(37,38)26-11-7-8-23(18-26)21-39;1-6-32(44)39-33(35(46)41-19-17-40(18-20-41)23(3)4)24(5)26-13-14-29(28(36)21-26)38-34(45)27(25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h7-10,13-17,22-23,27,29,33,38H,3-6,11-12,18-21,24,26H2,1-2H3,(H,47,53)(H,48,52);7-11,16-19,24,27-28,30,37-38H,5-6,12-15,20-23,25-26H2,1-4H3,(H,43,49)(H,44,50);6,8-9,12-13,16-19,24,27,29,31,37H,4-5,7,10-11,14-15,20-23,25-26H2,1-3H3,(H,42,49)(H,43,48);8-9,12-14,19-20,23,25,28,33,49H,4-7,10-11,15-18,21H2,1-3H3,(H,42,47)(H,43,46);7-8,11-13,18-19,22,24,27,32H,3-6,9-10,14-17,20H2,1-2H3,(H,40,45)(H,41,44);13-16,21,23-25,27,33H,6-12,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t27-,33-,38+;27?,28-,30?,37?,38-;27-,31-,37+;23-,28?,33+;22-,27?,32+;24-,27-,33+/m000000/s1
InChIKeyRISUOJPMHXZFEZ-HWNCYHFBSA-N
XLogP33.03
TPSA778.53 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds79
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004157.04
LogP ≤ 533.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Analyze (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide
CID 160637552
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide
CID 154618282
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586
N-[(2R)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 155035378
N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155025075
2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 154677605
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide
CID 155024626
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-(4,4-difluorocyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(5-cyano-3-pyridinyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167675187
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678
N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024878
N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155036062
4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1S)-1-phenylethyl]butanamide
CID 161472167

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide?
The IUPAC name of (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide (CID 160637547) is (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide is CCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCC(C)(O)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C(C)C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.
What is the InChIKey of (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide?
The InChIKey is RISUOJPMHXZFEZ-HWNCYHFBSA-N. The full InChI is InChI=1S/C41H47F3N6O4.C40H53FN6O4.C39H51FN6O4.C37H45F3N4O5.C35H41F3N4O6S.C35H51FN6O4/c1-3-37(52)48-38(40(54)50-20-18-49(19-21-50)26-32-14-7-8-17-46-32)27(2)30-15-16-35(34(42)23-30)47-39(53)33(29-11-5-4-6-12-29)24-36(51)41(43,44)31-13-9-10-28(22-31)25-45;1-5-36(49)43-37(40(51)46-22-20-45(21-23-46)26-29-10-8-7-9-11-29)28(4)31-16-17-32(33(41)24-31)25-35(48)38(30-14-12-27(3)13-15-30)44-39(50)34-18-19-42-47(34)6-2;1-4-36(48)43-37(39(50)45-22-20-44(21-23-45)26-28-12-8-6-9-13-28)27(3)30-16-17-33(32(40)24-30)42-38(49)31(29-14-10-7-11-15-29)25-35(47)34-18-19-41-46(34)5-2;1-4-32(46)43-33(35(48)44-17-15-36(3,49)16-18-44)23(2)26-13-14-30(29(38)20-26)42-34(47)28(25-10-6-5-7-11-25)21-31(45)37(39,40)27-12-8-9-24(19-27)22-41;1-3-31(44)41-32(34(46)42-14-16-49(47,48)17-15-42)22(2)25-12-13-29(28(36)19-25)40-33(45)27(24-9-5-4-6-10-24)20-30(43)35(37,38)26-11-7-8-23(18-26)21-39;1-6-32(44)39-33(35(46)41-19-17-40(18-20-41)23(3)4)24(5)26-13-14-29(28(36)21-26)38-34(45)27(25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h7-10,13-17,22-23,27,29,33,38H,3-6,11-12,18-21,24,26H2,1-2H3,(H,47,53)(H,48,52);7-11,16-19,24,27-28,30,37-38H,5-6,12-15,20-23,25-26H2,1-4H3,(H,43,49)(H,44,50);6,8-9,12-13,16-19,24,27,29,31,37H,4-5,7,10-11,14-15,20-23,25-26H2,1-3H3,(H,42,49)(H,43,48);8-9,12-14,19-20,23,25,28,33,49H,4-7,10-11,15-18,21H2,1-3H3,(H,42,47)(H,43,46);7-8,11-13,18-19,22,24,27,32H,3-6,9-10,14-17,20H2,1-2H3,(H,40,45)(H,41,44);13-16,21,23-25,27,33H,6-12,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t27-,33-,38+;27?,28-,30?,37?,38-;27-,31-,37+;23-,28?,33+;22-,27?,32+;24-,27-,33+/m000000/s1.
What are the key properties of (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide?
(2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide has a molecular weight of 4157.04 g/mol, XLogP of 33.03, 79 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;N-[(1S)-3-[4-[(2S)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(3-cyanophenyl)-2-cyclohexyl-N-[4-[(2S,3R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluorophenyl]-5,5-difluoro-4-oxopentanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 160637547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).