(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide

C28H27F2N3O5 — CID 44582771

IUPAC(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C28H27F2N3O5/c1-37-24-14-11-18(17-25(24)38-2)12-15-26(34)32-23(28(36)33-22-10-6-4-8-20(22)30)13-16-27(35)31-21-9-5-3-7-19(21)29/h3-12,14-15,17,23H,13,16H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/b15-12+/t23-/m0/s1
InChIKeyFEXUIUKARXGGHJ-UXZSZYKQSA-N
MW523.54 g/mol
LogP4.54
Rot. Bonds11

About (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide

(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide (PubChem CID 44582771) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide
PubChem CID44582771
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
IUPAC Name(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1OC
InChIInChI=1S/C28H27F2N3O5/c1-37-24-14-11-18(17-25(24)38-2)12-15-26(34)32-23(28(36)33-22-10-6-4-8-20(22)30)13-16-27(35)31-21-9-5-3-7-19(21)29/h3-12,14-15,17,23H,13,16H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/b15-12+/t23-/m0/s1
InChIKeyFEXUIUKARXGGHJ-UXZSZYKQSA-N
XLogP4.54
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide with MolForge

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Related Compounds

N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726481
(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
CID 44582717
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
N-(2-fluorophenyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]oxyacetamide
CID 7699952
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide?
The IUPAC name of (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide (CID 44582771) is (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide?
The canonical SMILES for (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide is COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1OC.
What is the InChIKey of (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide?
The InChIKey is FEXUIUKARXGGHJ-UXZSZYKQSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c1-37-24-14-11-18(17-25(24)38-2)12-15-26(34)32-23(28(36)33-22-10-6-4-8-20(22)30)13-16-27(35)31-21-9-5-3-7-19(21)29/h3-12,14-15,17,23H,13,16H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/b15-12+/t23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide?
(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide has a molecular weight of 523.54 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide is sourced from PubChem (CID 44582771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).