(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide

C138H178F12N18O17 — CID 159690195

IUPAC(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)C(F)(F)c2cncc(C)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(C)cc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(C)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H45F3N4O5.C35H45F3N4O4.2C34H44F3N5O4/c1-4-32(44)39-30(34(46)42-17-15-41(2)16-18-42)20-23-13-14-29(28(36)19-23)40-33(45)27(24-9-6-5-7-10-24)22-31(43)35(37,38)25-11-8-12-26(21-25)47-3;1-4-32(44)39-30(34(46)42-18-16-41(3)17-19-42)21-24-12-15-29(28(36)20-24)40-33(45)27(25-8-6-5-7-9-25)22-31(43)35(37,38)26-13-10-23(2)11-14-26;1-4-31(44)39-29(33(46)42-16-14-41(3)15-17-42)19-23-11-13-28(27(35)18-23)40-32(45)26(24-8-6-5-7-9-24)20-30(43)34(36,37)25-12-10-22(2)38-21-25;1-4-31(44)39-29(33(46)42-14-12-41(3)13-15-42)18-23-10-11-28(27(35)17-23)40-32(45)26(24-8-6-5-7-9-24)19-30(43)34(36,37)25-16-22(2)20-38-21-25/h8,11-14,19,21,24,27,30H,4-7,9-10,15-18,20,22H2,1-3H3,(H,39,44)(H,40,45);10-15,20,25,27,30H,4-9,16-19,21-22H2,1-3H3,(H,39,44)(H,40,45);10-13,18,21,24,26,29H,4-9,14-17,19-20H2,1-3H3,(H,39,44)(H,40,45);10-11,16-17,20-21,24,26,29H,4-9,12-15,18-19H2,1-3H3,(H,39,44)(H,40,45)/t2*27-,30+;26-,29+;26?,29-/m0001/s1
InChIKeyMWHROXCMQMZLBC-VEKBNRQWSA-N
MW2589.03 g/mol
LogP19.42
Rot. Bonds49

About (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide

(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide (PubChem CID 159690195) has the molecular formula C138H178F12N18O17 and a molecular weight of 2589.03 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide
PubChem CID159690195
Molecular FormulaC138H178F12N18O17
Molecular Weight2589.03 g/mol
Exact Mass2587.34
IUPAC Name(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)C(F)(F)c2cncc(C)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(C)cc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(C)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H45F3N4O5.C35H45F3N4O4.2C34H44F3N5O4/c1-4-32(44)39-30(34(46)42-17-15-41(2)16-18-42)20-23-13-14-29(28(36)19-23)40-33(45)27(24-9-6-5-7-10-24)22-31(43)35(37,38)25-11-8-12-26(21-25)47-3;1-4-32(44)39-30(34(46)42-18-16-41(3)17-19-42)21-24-12-15-29(28(36)20-24)40-33(45)27(25-8-6-5-7-9-25)22-31(43)35(37,38)26-13-10-23(2)11-14-26;1-4-31(44)39-29(33(46)42-16-14-41(3)15-17-42)19-23-11-13-28(27(35)18-23)40-32(45)26(24-8-6-5-7-9-24)20-30(43)34(36,37)25-12-10-22(2)38-21-25;1-4-31(44)39-29(33(46)42-14-12-41(3)13-15-42)18-23-10-11-28(27(35)17-23)40-32(45)26(24-8-6-5-7-9-24)19-30(43)34(36,37)25-16-22(2)20-38-21-25/h8,11-14,19,21,24,27,30H,4-7,9-10,15-18,20,22H2,1-3H3,(H,39,44)(H,40,45);10-15,20,25,27,30H,4-9,16-19,21-22H2,1-3H3,(H,39,44)(H,40,45);10-13,18,21,24,26,29H,4-9,14-17,19-20H2,1-3H3,(H,39,44)(H,40,45);10-11,16-17,20-21,24,26,29H,4-9,12-15,18-19H2,1-3H3,(H,39,44)(H,40,45)/t2*27-,30+;26-,29+;26?,29-/m0001/s1
InChIKeyMWHROXCMQMZLBC-VEKBNRQWSA-N
XLogP19.42
TPSA430.29 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds49
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002589.03
LogP ≤ 519.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-2-[[1-(4-fluoro-3-methylphenyl)-3-(6-methyl-3-pyridinyl)propyl]amino]-3-[[(1R)-1-(3-methoxy-4-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide
CID 69090097
CID 137423734
CID 137423734
CID 137423739
CID 137423739
(9S,12S,15S)-15-acetamido-12-[2-[4-[[4-[(9S,12S,15S)-11,14-dioxo-12-(2-phenylethyl)-15-(pyridine-2-carbonylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
CID 138550484
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618067
(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide
CID 154618098
N-[(2R)-3-[4-[[(2R)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618388
N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]-2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618490
N-[(2R)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154677338
N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154677346
N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154677442
N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154677549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide?
The IUPAC name of (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide (CID 159690195) is (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide.
What is the SMILES notation for (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide?
The canonical SMILES for (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)C(F)(F)c2cncc(C)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(C)cc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2ccc(C)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(OC)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide?
The InChIKey is MWHROXCMQMZLBC-VEKBNRQWSA-N. The full InChI is InChI=1S/C35H45F3N4O5.C35H45F3N4O4.2C34H44F3N5O4/c1-4-32(44)39-30(34(46)42-17-15-41(2)16-18-42)20-23-13-14-29(28(36)19-23)40-33(45)27(24-9-6-5-7-10-24)22-31(43)35(37,38)25-11-8-12-26(21-25)47-3;1-4-32(44)39-30(34(46)42-18-16-41(3)17-19-42)21-24-12-15-29(28(36)20-24)40-33(45)27(25-8-6-5-7-9-25)22-31(43)35(37,38)26-13-10-23(2)11-14-26;1-4-31(44)39-29(33(46)42-16-14-41(3)15-17-42)19-23-11-13-28(27(35)18-23)40-32(45)26(24-8-6-5-7-9-24)20-30(43)34(36,37)25-12-10-22(2)38-21-25;1-4-31(44)39-29(33(46)42-14-12-41(3)13-15-42)18-23-10-11-28(27(35)17-23)40-32(45)26(24-8-6-5-7-9-24)19-30(43)34(36,37)25-16-22(2)20-38-21-25/h8,11-14,19,21,24,27,30H,4-7,9-10,15-18,20,22H2,1-3H3,(H,39,44)(H,40,45);10-15,20,25,27,30H,4-9,16-19,21-22H2,1-3H3,(H,39,44)(H,40,45);10-13,18,21,24,26,29H,4-9,14-17,19-20H2,1-3H3,(H,39,44)(H,40,45);10-11,16-17,20-21,24,26,29H,4-9,12-15,18-19H2,1-3H3,(H,39,44)(H,40,45)/t2*27-,30+;26-,29+;26?,29-/m0001/s1.
What are the key properties of (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide?
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide has a molecular weight of 2589.03 g/mol, XLogP of 19.42, 49 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(3-methoxyphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(4-methylphenyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(5-methyl-3-pyridinyl)-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-5-(6-methyl-3-pyridinyl)-4-oxopentanamide is sourced from PubChem (CID 159690195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).