(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

C146H190F6N18O19S — CID 158012821

IUPAC(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)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)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2csc3ccccc23)C2CCCCCC2)c(F)c1
InChIInChI=1S/C38H49FN4O6.C37H46F3N5O4.C37H47FN4O4S.C34H48FN5O5/c1-5-35(45)41-36(38(47)43-18-16-42(3)17-19-43)24(2)26-12-15-32(31(39)20-26)40-37(46)29(25-10-8-6-7-9-11-25)22-33(44)30-23-49-34-21-27(48-4)13-14-28(30)34;1-4-33(47)43-34(36(49)45-18-16-44(3)17-19-45)24(2)27-14-15-31(30(38)21-27)42-35(48)29(26-11-7-5-6-8-12-26)22-32(46)37(39,40)28-13-9-10-25(20-28)23-41;1-4-34(44)40-35(37(46)42-19-17-41(3)18-20-42)24(2)26-15-16-31(30(38)21-26)39-36(45)28(25-11-7-5-6-8-12-25)22-32(43)29-23-47-33-14-10-9-13-27(29)33;1-5-28-26(21-45-38-28)30(41)20-25(23-11-9-7-8-10-12-23)33(43)36-29-14-13-24(19-27(29)35)22(3)32(37-31(42)6-2)34(44)40-17-15-39(4)16-18-40/h12-15,20-21,23-25,29,36H,5-11,16-19,22H2,1-4H3,(H,40,46)(H,41,45);9-10,13-15,20-21,24,26,29,34H,4-8,11-12,16-19,22H2,1-3H3,(H,42,48)(H,43,47);9-10,13-16,21,23-25,28,35H,4-8,11-12,17-20,22H2,1-3H3,(H,39,45)(H,40,44);13-14,19,21-23,25,32H,5-12,15-18,20H2,1-4H3,(H,36,43)(H,37,42)/t24-,29-,36+;24-,29-,34+;24-,28-,35+;22-,25-,32+/m0000/s1
InChIKeyFFCHVUKKODVQLK-FWNCEOERSA-N
MW2647.29 g/mol
LogP23.45
Rot. Bonds47

About (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

(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 (PubChem CID 158012821) has the molecular formula C146H190F6N18O19S and a molecular weight of 2647.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158012821
Molecular FormulaC146H190F6N18O19S
Molecular Weight2647.29 g/mol
Exact Mass2645.41
IUPAC Name(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
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)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)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2csc3ccccc23)C2CCCCCC2)c(F)c1
InChIInChI=1S/C38H49FN4O6.C37H46F3N5O4.C37H47FN4O4S.C34H48FN5O5/c1-5-35(45)41-36(38(47)43-18-16-42(3)17-19-43)24(2)26-12-15-32(31(39)20-26)40-37(46)29(25-10-8-6-7-9-11-25)22-33(44)30-23-49-34-21-27(48-4)13-14-28(30)34;1-4-33(47)43-34(36(49)45-18-16-44(3)17-19-45)24(2)27-14-15-31(30(38)21-27)42-35(48)29(26-11-7-5-6-8-12-26)22-32(46)37(39,40)28-13-9-10-25(20-28)23-41;1-4-34(44)40-35(37(46)42-19-17-41(3)18-20-42)24(2)26-15-16-31(30(38)21-26)39-36(45)28(25-11-7-5-6-8-12-25)22-32(43)29-23-47-33-14-10-9-13-27(29)33;1-5-28-26(21-45-38-28)30(41)20-25(23-11-9-7-8-10-12-23)33(43)36-29-14-13-24(19-27(29)35)22(3)32(37-31(42)6-2)34(44)40-17-15-39(4)16-18-40/h12-15,20-21,23-25,29,36H,5-11,16-19,22H2,1-4H3,(H,40,46)(H,41,45);9-10,13-15,20-21,24,26,29,34H,4-8,11-12,16-19,22H2,1-3H3,(H,42,48)(H,43,47);9-10,13-16,21,23-25,28,35H,4-8,11-12,17-20,22H2,1-3H3,(H,39,45)(H,40,44);13-14,19,21-23,25,32H,5-12,15-18,20H2,1-4H3,(H,36,43)(H,37,42)/t24-,29-,36+;24-,29-,34+;24-,28-,35+;22-,25-,32+/m0000/s1
InChIKeyFFCHVUKKODVQLK-FWNCEOERSA-N
XLogP23.45
TPSA467.47 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.29
LogP ≤ 523.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCCC2)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)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2CC)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2csc3ccccc23)C2CCCCCC2)c(F)c1.
What is the InChIKey of (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?
The InChIKey is FFCHVUKKODVQLK-FWNCEOERSA-N. The full InChI is InChI=1S/C38H49FN4O6.C37H46F3N5O4.C37H47FN4O4S.C34H48FN5O5/c1-5-35(45)41-36(38(47)43-18-16-42(3)17-19-43)24(2)26-12-15-32(31(39)20-26)40-37(46)29(25-10-8-6-7-9-11-25)22-33(44)30-23-49-34-21-27(48-4)13-14-28(30)34;1-4-33(47)43-34(36(49)45-18-16-44(3)17-19-45)24(2)27-14-15-31(30(38)21-27)42-35(48)29(26-11-7-5-6-8-12-26)22-32(46)37(39,40)28-13-9-10-25(20-28)23-41;1-4-34(44)40-35(37(46)42-19-17-41(3)18-20-42)24(2)26-15-16-31(30(38)21-26)39-36(45)28(25-11-7-5-6-8-12-25)22-32(43)29-23-47-33-14-10-9-13-27(29)33;1-5-28-26(21-45-38-28)30(41)20-25(23-11-9-7-8-10-12-23)33(43)36-29-14-13-24(19-27(29)35)22(3)32(37-31(42)6-2)34(44)40-17-15-39(4)16-18-40/h12-15,20-21,23-25,29,36H,5-11,16-19,22H2,1-4H3,(H,40,46)(H,41,45);9-10,13-15,20-21,24,26,29,34H,4-8,11-12,16-19,22H2,1-3H3,(H,42,48)(H,43,47);9-10,13-16,21,23-25,28,35H,4-8,11-12,17-20,22H2,1-3H3,(H,39,45)(H,40,44);13-14,19,21-23,25,32H,5-12,15-18,20H2,1-4H3,(H,36,43)(H,37,42)/t24-,29-,36+;24-,29-,34+;24-,28-,35+;22-,25-,32+/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2647.29 g/mol, XLogP of 23.45, 47 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158012821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).