2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide

C30H44FN5O6 — CID 135236816

IUPAC2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide
SMILESCc1ccc(CNC(=O)C(COCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)C(NC(=O)C(C)(C)C)C(C)O)c(F)c1
InChIInChI=1S/C30H44FN5O6/c1-18(2)13-22(15-32)28(40)36(8)11-12-42-17-24(26(38)33-16-21-10-9-19(3)14-23(21)31)34-27(39)25(20(4)37)35-29(41)30(5,6)7/h9-10,13-14,18,20,24-25,37H,11-12,16-17H2,1-8H3,(H,33,38)(H,34,39)(H,35,41)
InChIKeySHVPGSZKEWZMMI-UHFFFAOYSA-N
MW589.71 g/mol
LogP1.73
Rot. Bonds14

About 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide

2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide (PubChem CID 135236816) has the molecular formula C30H44FN5O6 and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide
PubChem CID135236816
Molecular FormulaC30H44FN5O6
Molecular Weight589.71 g/mol
Exact Mass589.33
IUPAC Name2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide
SMILESCc1ccc(CNC(=O)C(COCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)C(NC(=O)C(C)(C)C)C(C)O)c(F)c1
InChIInChI=1S/C30H44FN5O6/c1-18(2)13-22(15-32)28(40)36(8)11-12-42-17-24(26(38)33-16-21-10-9-19(3)14-23(21)31)34-27(39)25(20(4)37)35-29(41)30(5,6)7/h9-10,13-14,18,20,24-25,37H,11-12,16-17H2,1-8H3,(H,33,38)(H,34,39)(H,35,41)
InChIKeySHVPGSZKEWZMMI-UHFFFAOYSA-N
XLogP1.73
TPSA160.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2-[(2S)-2-[[(2S,3R)-2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide
CID 118608081
N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 135258051
N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118608036
2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid
CID 118608145
N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118617967
N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 135236596
N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide
CID 135236624
(2S,3R)-N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide
CID 135236626
(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide
CID 140888007
N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 144981558
2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide
CID 118608025
N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118608133

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide?
The IUPAC name of 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide (CID 135236816) is 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide?
The canonical SMILES for 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide is Cc1ccc(CNC(=O)C(COCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)C(NC(=O)C(C)(C)C)C(C)O)c(F)c1.
What is the InChIKey of 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide?
The InChIKey is SHVPGSZKEWZMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN5O6/c1-18(2)13-22(15-32)28(40)36(8)11-12-42-17-24(26(38)33-16-21-10-9-19(3)14-23(21)31)34-27(39)25(20(4)37)35-29(41)30(5,6)7/h9-10,13-14,18,20,24-25,37H,11-12,16-17H2,1-8H3,(H,33,38)(H,34,39)(H,35,41).
What are the key properties of 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide?
2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide has a molecular weight of 589.71 g/mol, XLogP of 1.73, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide is sourced from PubChem (CID 135236816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).