(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide

C140H195F4N21O18 — CID 160533970

IUPAC(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1
InChIInChI=1S/C37H47FN4O6.C35H51FN6O4.C34H49FN6O4.C34H48FN5O4/c1-5-34(44)40-35(37(46)42-17-15-41(3)16-18-42)23(2)25-11-14-31(30(38)19-25)39-36(45)28(24-9-7-6-8-10-24)21-32(43)29-22-48-33-20-26(47-4)12-13-27(29)33;1-7-32(44)39-33(35(46)41-18-16-40(6)17-19-41)24(5)26-12-13-29(28(36)20-26)38-34(45)27(25-10-8-23(4)9-11-25)21-31(43)30-14-15-37-42(30)22(2)3;1-6-31(43)38-32(34(45)40-18-16-39(5)17-19-40)23(4)25-12-13-28(27(35)20-25)37-33(44)26(24-10-8-7-9-11-24)21-30(42)29-14-15-36-41(29)22(2)3;1-5-31(42)37-32(34(44)40-19-17-38(4)18-20-40)23(3)25-14-15-28(27(35)21-25)36-33(43)26(24-11-8-7-9-12-24)22-30(41)29-13-10-16-39(29)6-2/h11-14,19-20,22-24,28,35H,5-10,15-18,21H2,1-4H3,(H,39,45)(H,40,44);12-15,20,22-25,27,33H,7-11,16-19,21H2,1-6H3,(H,38,45)(H,39,44);12-15,20,22-24,26,32H,6-11,16-19,21H2,1-5H3,(H,37,44)(H,38,43);10,13-16,21,23-24,26,32H,5-9,11-12,17-20,22H2,1-4H3,(H,36,43)(H,37,42)/t23-,28-,35+;23?,24-,25?,27-,33+;2*23-,26-,32+/m0000/s1
InChIKeyQVXKAQYFRHKSIH-XTTKYXCDSA-N
MW2536.22 g/mol
LogP20.40
Rot. Bonds48

About (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide

(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide (PubChem CID 160533970) has the molecular formula C140H195F4N21O18 and a molecular weight of 2536.22 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide
PubChem CID160533970
Molecular FormulaC140H195F4N21O18
Molecular Weight2536.22 g/mol
Exact Mass2534.49
IUPAC Name(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1
InChIInChI=1S/C37H47FN4O6.C35H51FN6O4.C34H49FN6O4.C34H48FN5O4/c1-5-34(44)40-35(37(46)42-17-15-41(3)16-18-42)23(2)25-11-14-31(30(38)19-25)39-36(45)28(24-9-7-6-8-10-24)21-32(43)29-22-48-33-20-26(47-4)12-13-27(29)33;1-7-32(44)39-33(35(46)41-18-16-40(6)17-19-41)24(5)26-12-13-29(28(36)20-26)38-34(45)27(25-10-8-23(4)9-11-25)21-31(43)30-14-15-37-42(30)22(2)3;1-6-31(43)38-32(34(45)40-18-16-39(5)17-19-40)23(4)25-12-13-28(27(35)20-25)37-33(44)26(24-10-8-7-9-11-24)21-30(42)29-14-15-36-41(29)22(2)3;1-5-31(42)37-32(34(44)40-19-17-38(4)18-20-40)23(3)25-14-15-28(27(35)21-25)36-33(43)26(24-11-8-7-9-12-24)22-30(41)29-13-10-16-39(29)6-2/h11-14,19-20,22-24,28,35H,5-10,15-18,21H2,1-4H3,(H,39,45)(H,40,44);12-15,20,22-25,27,33H,7-11,16-19,21H2,1-6H3,(H,38,45)(H,39,44);12-15,20,22-24,26,32H,6-11,16-19,21H2,1-5H3,(H,37,44)(H,38,43);10,13-16,21,23-24,26,32H,5-9,11-12,17-20,22H2,1-4H3,(H,36,43)(H,37,42)/t23-,28-,35+;23?,24-,25?,27-,33+;2*23-,26-,32+/m0000/s1
InChIKeyQVXKAQYFRHKSIH-XTTKYXCDSA-N
XLogP20.40
TPSA458.22 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002536.22
LogP ≤ 520.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide 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
1-[6-(1-benzofuran-5-yl)-2-pyridinyl]-2-[4-(trifluoromethyl)phenyl]ethanone;(2S)-2-[[2-(1-benzofuran-5-yl)-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-4-pyridinyl]amino]propanamide;2-cyclohexyl-1-[6-(1H-indol-5-yl)-2-pyridinyl]ethanone;1-[6-(1H-indazol-5-yl)-2-pyridinyl]-2-[4-(trifluoromethyl)phenyl]ethanone;(2S)-2-[[2-(1H-indol-5-yl)-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-4-pyridinyl]amino]propanamide;3-[[2-(1H-indol-5-yl)-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-4-pyridinyl]amino]pyrrolidin-2-one
CID 160397759
CID 160902203
CID 160902203
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxopentanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxo-4-(2-propylpyrazol-3-yl)butanamide
CID 162062253
3-[4-[3,3-difluoro-1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylidene]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione;3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164950768
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-cyclohexyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-6-methoxy-1-benzofuran-3-carboxamide;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]-2-propan-2-ylpyrazole-3-carboxamide
CID 167610129
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-cyclopentylpyrazole-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-ethylpyrrole-2-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 167554698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide?
The IUPAC name of (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide (CID 160533970) is (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide?
The canonical SMILES for (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C(C)C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2coc3cc(OC)ccc23)C2CCCCC2)c(F)c1.
What is the InChIKey of (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide?
The InChIKey is QVXKAQYFRHKSIH-XTTKYXCDSA-N. The full InChI is InChI=1S/C37H47FN4O6.C35H51FN6O4.C34H49FN6O4.C34H48FN5O4/c1-5-34(44)40-35(37(46)42-17-15-41(3)16-18-42)23(2)25-11-14-31(30(38)19-25)39-36(45)28(24-9-7-6-8-10-24)21-32(43)29-22-48-33-20-26(47-4)12-13-27(29)33;1-7-32(44)39-33(35(46)41-18-16-40(6)17-19-41)24(5)26-12-13-29(28(36)20-26)38-34(45)27(25-10-8-23(4)9-11-25)21-31(43)30-14-15-37-42(30)22(2)3;1-6-31(43)38-32(34(45)40-18-16-39(5)17-19-40)23(4)25-12-13-28(27(35)20-25)37-33(44)26(24-10-8-7-9-11-24)21-30(42)29-14-15-36-41(29)22(2)3;1-5-31(42)37-32(34(44)40-19-17-38(4)18-20-40)23(3)25-14-15-28(27(35)21-25)36-33(43)26(24-11-8-7-9-12-24)22-30(41)29-13-10-16-39(29)6-2/h11-14,19-20,22-24,28,35H,5-10,15-18,21H2,1-4H3,(H,39,45)(H,40,44);12-15,20,22-25,27,33H,7-11,16-19,21H2,1-6H3,(H,38,45)(H,39,44);12-15,20,22-24,26,32H,6-11,16-19,21H2,1-5H3,(H,37,44)(H,38,43);10,13-16,21,23-24,26,32H,5-9,11-12,17-20,22H2,1-4H3,(H,36,43)(H,37,42)/t23-,28-,35+;23?,24-,25?,27-,33+;2*23-,26-,32+/m0000/s1.
What are the key properties of (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide?
(2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide has a molecular weight of 2536.22 g/mol, XLogP of 20.40, 48 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-(1-ethylpyrrol-2-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-(6-methoxy-1-benzofuran-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide;(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-(2-propan-2-ylpyrazol-3-yl)butanamide is sourced from PubChem (CID 160533970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).