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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide

C139H189F4N23O19S — CID 167588376

IUPACN-[(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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=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](NC(=O)c2coc3cc(OC)ccc23)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2csc3ccccc23)C2CCCCCC2)c(F)c1
InChIInChI=1S/C37H48FN5O6.C36H46FN5O4S.C33H48FN7O4.C33H47FN6O5/c1-5-32(44)40-33(37(47)43-18-16-42(3)17-19-43)23(2)25-12-15-30(29(38)20-25)39-36(46)34(24-10-8-6-7-9-11-24)41-35(45)28-22-49-31-21-26(48-4)13-14-27(28)31;1-4-31(43)39-32(36(46)42-19-17-41(3)18-20-42)23(2)25-15-16-29(28(37)21-25)38-35(45)33(24-11-7-5-6-8-12-24)40-34(44)27-22-47-30-14-10-9-13-26(27)30;1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-7-9-11-23)38-31(43)27-14-15-35-41(27)21(2)3;1-5-26-24(20-45-38-26)31(42)37-30(22-11-9-7-8-10-12-22)32(43)35-27-14-13-23(19-25(27)34)21(3)29(36-28(41)6-2)33(44)40-17-15-39(4)16-18-40/h12-15,20-24,33-34H,5-11,16-19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45);9-10,13-16,21-24,32-33H,4-8,11-12,17-20H2,1-3H3,(H,38,45)(H,39,43)(H,40,44);12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);13-14,19-22,29-30H,5-12,15-18H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t23-,33+,34-;23-,32+,33-;22-,29+,30-;21-,29+,30-/m0000/s1
InChIKeyICGGQRBHBXANHB-SVDQPFTMSA-N
MW2594.24 g/mol
LogP18.13
Rot. Bonds43

About 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167588376) has the molecular formula C139H189F4N23O19S and a molecular weight of 2594.24 g/mol. Its IUPAC name is 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167588376
Molecular FormulaC139H189F4N23O19S
Molecular Weight2594.24 g/mol
Exact Mass2592.42
IUPAC NameN-[(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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=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](NC(=O)c2coc3cc(OC)ccc23)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2csc3ccccc23)C2CCCCCC2)c(F)c1
InChIInChI=1S/C37H48FN5O6.C36H46FN5O4S.C33H48FN7O4.C33H47FN6O5/c1-5-32(44)40-33(37(47)43-18-16-42(3)17-19-43)23(2)25-12-15-30(29(38)20-25)39-36(46)34(24-10-8-6-7-9-11-24)41-35(45)28-22-49-31-21-26(48-4)13-14-27(28)31;1-4-31(43)39-32(36(46)42-19-17-41(3)18-20-42)23(2)25-15-16-29(28(37)21-25)38-35(45)33(24-11-7-5-6-8-12-24)40-34(44)27-22-47-30-14-10-9-13-26(27)30;1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-7-9-11-23)38-31(43)27-14-15-35-41(27)21(2)3;1-5-26-24(20-45-38-26)31(42)37-30(22-11-9-7-8-10-12-22)32(43)35-27-14-13-23(19-25(27)34)21(3)29(36-28(41)6-2)33(44)40-17-15-39(4)16-18-40/h12-15,20-24,33-34H,5-11,16-19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45);9-10,13-16,21-24,32-33H,4-8,11-12,17-20H2,1-3H3,(H,38,45)(H,39,43)(H,40,44);12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);13-14,19-22,29-30H,5-12,15-18H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t23-,33+,34-;23-,32+,33-;22-,29+,30-;21-,29+,30-/m0000/s1
InChIKeyICGGQRBHBXANHB-SVDQPFTMSA-N
XLogP18.13
TPSA509.62 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002594.24
LogP ≤ 518.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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-methylthiophen-3-yl)-4-oxopentanamide;(2S)-2-cycloheptyl-4-(4,6-dihydrofuro[3,4-b]furan-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-cycloheptyl-5-(1-ethylpyrazol-4-yl)-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-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide
CID 157840719
(2S)-4-(1-benzothiophen-3-yl)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-5-(3-cyanophenyl)-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-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]-4-oxobutanamide;(2S)-2-cycloheptyl-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
CID 158012821
(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
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-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;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]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-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]-1,2-oxazole-4-carboxamide
CID 167656015
CID 167667121
CID 167667121

Frequently Asked Questions

What is the IUPAC name of 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide (CID 167588376) is 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=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](NC(=O)c2coc3cc(OC)ccc23)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2csc3ccccc23)C2CCCCCC2)c(F)c1.
What is the InChIKey of 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is ICGGQRBHBXANHB-SVDQPFTMSA-N. The full InChI is InChI=1S/C37H48FN5O6.C36H46FN5O4S.C33H48FN7O4.C33H47FN6O5/c1-5-32(44)40-33(37(47)43-18-16-42(3)17-19-43)23(2)25-12-15-30(29(38)20-25)39-36(46)34(24-10-8-6-7-9-11-24)41-35(45)28-22-49-31-21-26(48-4)13-14-27(28)31;1-4-31(43)39-32(36(46)42-19-17-41(3)18-20-42)23(2)25-15-16-29(28(37)21-25)38-35(45)33(24-11-7-5-6-8-12-24)40-34(44)27-22-47-30-14-10-9-13-26(27)30;1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-7-9-11-23)38-31(43)27-14-15-35-41(27)21(2)3;1-5-26-24(20-45-38-26)31(42)37-30(22-11-9-7-8-10-12-22)32(43)35-27-14-13-23(19-25(27)34)21(3)29(36-28(41)6-2)33(44)40-17-15-39(4)16-18-40/h12-15,20-24,33-34H,5-11,16-19H2,1-4H3,(H,39,46)(H,40,44)(H,41,45);9-10,13-16,21-24,32-33H,4-8,11-12,17-20H2,1-3H3,(H,38,45)(H,39,43)(H,40,44);12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);13-14,19-22,29-30H,5-12,15-18H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t23-,33+,34-;23-,32+,33-;22-,29+,30-;21-,29+,30-/m0000/s1.
What are the key properties of 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 2594.24 g/mol, XLogP of 18.13, 43 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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-benzothiophene-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]-3-ethyl-1,2-oxazole-4-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]-6-methoxy-1-benzofuran-3-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]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167588376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).