(2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide

C139H188F10N18O19 — CID 158897603

IUPAC(2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc3c(c2)OCO3)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)C2CCCCCC2)c(F)c1
InChIInChI=1S/C36H45F3N4O6.C36H47F3N4O5.C35H51FN6O4.C32H45F3N4O4/c1-4-32(45)41-33(35(47)43-16-14-42(3)15-17-43)22(2)24-10-12-28(27(37)18-24)40-34(46)26(23-8-6-5-7-9-23)20-31(44)36(38,39)25-11-13-29-30(19-25)49-21-48-29;1-5-32(45)41-33(35(47)43-18-16-42(3)17-19-43)23(2)25-14-15-30(29(37)20-25)40-34(46)28(24-10-7-6-8-11-24)22-31(44)36(38,39)26-12-9-13-27(21-26)48-4;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(25-11-9-7-8-10-12-25)22-31(43)30-15-16-37-42(30)23(2)3;1-4-28(41)37-29(31(43)39-16-14-38(3)15-17-39)20(2)22-10-13-26(25(33)18-22)36-30(42)24(21-8-6-5-7-9-21)19-27(40)32(34,35)23-11-12-23/h10-13,18-19,22-23,26,33H,4-9,14-17,20-21H2,1-3H3,(H,40,46)(H,41,45);9,12-15,20-21,23-24,28,33H,5-8,10-11,16-19,22H2,1-4H3,(H,40,46)(H,41,45);13-16,21,23-25,27,33H,6-12,17-20,22H2,1-5H3,(H,38,45)(H,39,44);10,13,18,20-21,23-24,29H,4-9,11-12,14-17,19H2,1-3H3,(H,36,42)(H,37,41)/t22-,26-,33+;23-,28?,33+;24-,27-,33+;20-,24-,29+/m0000/s1
InChIKeyJFAJKZSHUIANET-SSWOJFMQSA-N
MW2605.12 g/mol
LogP20.62
Rot. Bonds49

About (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide

(2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide (PubChem CID 158897603) has the molecular formula C139H188F10N18O19 and a molecular weight of 2605.12 g/mol. Its IUPAC name is (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide
PubChem CID158897603
Molecular FormulaC139H188F10N18O19
Molecular Weight2605.12 g/mol
Exact Mass2603.41
IUPAC Name(2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc3c(c2)OCO3)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)C2CCCCCC2)c(F)c1
InChIInChI=1S/C36H45F3N4O6.C36H47F3N4O5.C35H51FN6O4.C32H45F3N4O4/c1-4-32(45)41-33(35(47)43-16-14-42(3)15-17-43)22(2)24-10-12-28(27(37)18-24)40-34(46)26(23-8-6-5-7-9-23)20-31(44)36(38,39)25-11-13-29-30(19-25)49-21-48-29;1-5-32(45)41-33(35(47)43-18-16-42(3)17-19-43)23(2)25-14-15-30(29(37)20-25)40-34(46)28(24-10-7-6-8-11-24)22-31(44)36(38,39)26-12-9-13-27(21-26)48-4;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(25-11-9-7-8-10-12-25)22-31(43)30-15-16-37-42(30)23(2)3;1-4-28(41)37-29(31(43)39-16-14-38(3)15-17-39)20(2)22-10-13-26(25(33)18-22)36-30(42)24(21-8-6-5-7-9-21)19-27(40)32(34,35)23-11-12-23/h10-13,18-19,22-23,26,33H,4-9,14-17,20-21H2,1-3H3,(H,40,46)(H,41,45);9,12-15,20-21,23-24,28,33H,5-8,10-11,16-19,22H2,1-4H3,(H,40,46)(H,41,45);13-16,21,23-25,27,33H,6-12,17-20,22H2,1-5H3,(H,38,45)(H,39,44);10,13,18,20-21,23-24,29H,4-9,11-12,14-17,19H2,1-3H3,(H,36,42)(H,37,41)/t22-,26-,33+;23-,28?,33+;24-,27-,33+;20-,24-,29+/m0000/s1
InChIKeyJFAJKZSHUIANET-SSWOJFMQSA-N
XLogP20.62
TPSA440.79 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002605.12
LogP ≤ 520.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide with MolForge

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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-(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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide?
The IUPAC name of (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide (CID 158897603) is (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide.
What is the SMILES notation for (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide?
The canonical SMILES for (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc3c(c2)OCO3)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)C2CCCCCC2)c(F)c1.
What is the InChIKey of (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide?
The InChIKey is JFAJKZSHUIANET-SSWOJFMQSA-N. The full InChI is InChI=1S/C36H45F3N4O6.C36H47F3N4O5.C35H51FN6O4.C32H45F3N4O4/c1-4-32(45)41-33(35(47)43-16-14-42(3)15-17-43)22(2)24-10-12-28(27(37)18-24)40-34(46)26(23-8-6-5-7-9-23)20-31(44)36(38,39)25-11-13-29-30(19-25)49-21-48-29;1-5-32(45)41-33(35(47)43-18-16-42(3)17-19-43)23(2)25-14-15-30(29(37)20-25)40-34(46)28(24-10-7-6-8-11-24)22-31(44)36(38,39)26-12-9-13-27(21-26)48-4;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(25-11-9-7-8-10-12-25)22-31(43)30-15-16-37-42(30)23(2)3;1-4-28(41)37-29(31(43)39-16-14-38(3)15-17-39)20(2)22-10-13-26(25(33)18-22)36-30(42)24(21-8-6-5-7-9-21)19-27(40)32(34,35)23-11-12-23/h10-13,18-19,22-23,26,33H,4-9,14-17,20-21H2,1-3H3,(H,40,46)(H,41,45);9,12-15,20-21,23-24,28,33H,5-8,10-11,16-19,22H2,1-4H3,(H,40,46)(H,41,45);13-16,21,23-25,27,33H,6-12,17-20,22H2,1-5H3,(H,38,45)(H,39,44);10,13,18,20-21,23-24,29H,4-9,11-12,14-17,19H2,1-3H3,(H,36,42)(H,37,41)/t22-,26-,33+;23-,28?,33+;24-,27-,33+;20-,24-,29+/m0000/s1.
What are the key properties of (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide?
(2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide has a molecular weight of 2605.12 g/mol, XLogP of 20.62, 49 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1,3-benzodioxol-5-yl)-2-cyclohexyl-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-(2-propan-2-ylpyrazol-3-yl)butanamide;(2S)-2-cyclohexyl-5-cyclopropyl-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-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide is sourced from PubChem (CID 158897603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).