(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide

C135H181F10N21O19 — CID 162025617

IUPAC(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2conc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H46F3N5O5.C34H42F5N5O5.C33H47FN6O4.C33H46FN5O5/c1-5-31(45)40-29(34(47)43-16-14-42(3)15-17-43)19-23-8-12-28(27(36)18-23)41-33(46)26(24-9-6-22(2)7-10-24)20-30(44)35(37,38)25-11-13-32(48-4)39-21-25;1-4-29(46)41-27(32(48)44-15-13-43(2)14-16-44)18-21-5-7-26(25(35)17-21)42-31(47)24(22-9-11-33(36,37)12-10-22)19-28(45)34(38,39)23-6-8-30(49-3)40-20-23;1-4-31(42)36-28(33(44)39-18-16-38(3)17-19-39)21-23-12-13-27(26(34)20-23)37-32(43)25(24-10-8-6-7-9-11-24)22-30(41)29-14-15-35-40(29)5-2;1-4-27-25(21-44-37-27)30(40)20-24(23-10-8-6-7-9-11-23)32(42)36-28-13-12-22(18-26(28)34)19-29(35-31(41)5-2)33(43)39-16-14-38(3)15-17-39/h8,11-13,18,21-22,24,26,29H,5-7,9-10,14-17,19-20H2,1-4H3,(H,40,45)(H,41,46);5-8,17,20,22,24,27H,4,9-16,18-19H2,1-3H3,(H,41,46)(H,42,47);12-15,20,24-25,28H,4-11,16-19,21-22H2,1-3H3,(H,36,42)(H,37,43);12-13,18,21,23-24,29H,4-11,14-17,19-20H2,1-3H3,(H,35,41)(H,36,42)/t22?,24?,26-,29+;24-,27+;25-,28+;24-,29+/m0000/s1
InChIKeyYVIGJEFWOGRMQE-KJKBOLJQSA-N
MW2592.04 g/mol
LogP17.58
Rot. Bonds50

About (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide

(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide (PubChem CID 162025617) has the molecular formula C135H181F10N21O19 and a molecular weight of 2592.04 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide
PubChem CID162025617
Molecular FormulaC135H181F10N21O19
Molecular Weight2592.04 g/mol
Exact Mass2590.37
IUPAC Name(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2conc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H46F3N5O5.C34H42F5N5O5.C33H47FN6O4.C33H46FN5O5/c1-5-31(45)40-29(34(47)43-16-14-42(3)15-17-43)19-23-8-12-28(27(36)18-23)41-33(46)26(24-9-6-22(2)7-10-24)20-30(44)35(37,38)25-11-13-32(48-4)39-21-25;1-4-29(46)41-27(32(48)44-15-13-43(2)14-16-44)18-21-5-7-26(25(35)17-21)42-31(47)24(22-9-11-33(36,37)12-10-22)19-28(45)34(38,39)23-6-8-30(49-3)40-20-23;1-4-31(42)36-28(33(44)39-18-16-38(3)17-19-39)21-23-12-13-27(26(34)20-23)37-32(43)25(24-10-8-6-7-9-11-24)22-30(41)29-14-15-35-40(29)5-2;1-4-27-25(21-44-37-27)30(40)20-24(23-10-8-6-7-9-11-23)32(42)36-28-13-12-22(18-26(28)34)19-29(35-31(41)5-2)33(43)39-16-14-38(3)15-17-39/h8,11-13,18,21-22,24,26,29H,5-7,9-10,14-17,19-20H2,1-4H3,(H,40,45)(H,41,46);5-8,17,20,22,24,27H,4,9-16,18-19H2,1-3H3,(H,41,46)(H,42,47);12-15,20,24-25,28H,4-11,16-19,21-22H2,1-3H3,(H,36,42)(H,37,43);12-13,18,21,23-24,29H,4-11,14-17,19-20H2,1-3H3,(H,35,41)(H,36,42)/t22?,24?,26-,29+;24-,27+;25-,28+;24-,29+/m0000/s1
InChIKeyYVIGJEFWOGRMQE-KJKBOLJQSA-N
XLogP17.58
TPSA483.37 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds50
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002592.04
LogP ≤ 517.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide with MolForge

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Related Compounds

(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-2-(4,4-dimethylcyclohexyl)-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;4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[1-(4-fluorophenyl)ethyl]-4-oxobutanamide;2-[2-(2-ethylpyrazol-3-yl)-2-oxoethyl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylpentanamide
CID 157292115
(2S)-2-[(1S)-1-cyclohexylethyl]-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-2-[(1S)-1-cyclohexylethyl]-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;N-[(3S,4R)-4-cyclohexyloxy-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopentan-3-yl]-2-ethylpyrazole-3-carboxamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[1-(4-fluorophenyl)ethyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 157450549
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide;2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 158218982
(2S)-5-(3-cyanophenyl)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide
CID 158222755
(2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide
CID 159062612
(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;N-[(1S)-1-cycloheptyl-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide;(2S)-2-cyclohexyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 159752161
3-(2-aminopropan-2-yl)-N-[(1S)-2-[4-[(2S,3R)-4-(4,4-difluoropiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide;N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-hydroxy-4-methylpiperidin-1-yl)-1-oxobutan-2-yl]propanamide
CID 160540495
CID 160902203
CID 160902203
(2S)-2-cycloheptyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(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;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide
CID 161254585
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide;(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
CID 161292024
N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 161409650
(2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxo-2-[4-(trifluoromethyl)cyclohexyl]pentanamide;2-(2,3-dihydro-1H-inden-1-yl)-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;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 161472166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
The IUPAC name of (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide (CID 162025617) is (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide.
What is the SMILES notation for (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
The canonical SMILES for (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2conc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
The InChIKey is YVIGJEFWOGRMQE-KJKBOLJQSA-N. The full InChI is InChI=1S/C35H46F3N5O5.C34H42F5N5O5.C33H47FN6O4.C33H46FN5O5/c1-5-31(45)40-29(34(47)43-16-14-42(3)15-17-43)19-23-8-12-28(27(36)18-23)41-33(46)26(24-9-6-22(2)7-10-24)20-30(44)35(37,38)25-11-13-32(48-4)39-21-25;1-4-29(46)41-27(32(48)44-15-13-43(2)14-16-44)18-21-5-7-26(25(35)17-21)42-31(47)24(22-9-11-33(36,37)12-10-22)19-28(45)34(38,39)23-6-8-30(49-3)40-20-23;1-4-31(42)36-28(33(44)39-18-16-38(3)17-19-39)21-23-12-13-27(26(34)20-23)37-32(43)25(24-10-8-6-7-9-11-24)22-30(41)29-14-15-35-40(29)5-2;1-4-27-25(21-44-37-27)30(40)20-24(23-10-8-6-7-9-11-23)32(42)36-28-13-12-22(18-26(28)34)19-29(35-31(41)5-2)33(43)39-16-14-38(3)15-17-39/h8,11-13,18,21-22,24,26,29H,5-7,9-10,14-17,19-20H2,1-4H3,(H,40,45)(H,41,46);5-8,17,20,22,24,27H,4,9-16,18-19H2,1-3H3,(H,41,46)(H,42,47);12-15,20,24-25,28H,4-11,16-19,21-22H2,1-3H3,(H,36,42)(H,37,43);12-13,18,21,23-24,29H,4-11,14-17,19-20H2,1-3H3,(H,35,41)(H,36,42)/t22?,24?,26-,29+;24-,27+;25-,28+;24-,29+/m0000/s1.
What are the key properties of (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide has a molecular weight of 2592.04 g/mol, XLogP of 17.58, 50 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide is sourced from PubChem (CID 162025617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).