(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide

C20H24Cl2FN3O4 — CID 175450916

IUPAC(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(CC(N)=O)C(=O)CCl
InChIInChI=1S/C20H24Cl2FN3O4/c1-11(2)7-16(20(30)26-15(9-18(24)28)17(27)10-21)25-19(29)6-4-12-3-5-13(22)8-14(12)23/h3-6,8,11,15-16H,7,9-10H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/b6-4+/t15?,16-/m1/s1
InChIKeySVNVFAYSWQLUAF-UKIQGAHASA-N
MW460.33 g/mol
LogP2.19
Rot. Bonds11

About (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide

(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide (PubChem CID 175450916) has the molecular formula C20H24Cl2FN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide
PubChem CID175450916
Molecular FormulaC20H24Cl2FN3O4
Molecular Weight460.33 g/mol
Exact Mass459.11
IUPAC Name(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(CC(N)=O)C(=O)CCl
InChIInChI=1S/C20H24Cl2FN3O4/c1-11(2)7-16(20(30)26-15(9-18(24)28)17(27)10-21)25-19(29)6-4-12-3-5-13(22)8-14(12)23/h3-6,8,11,15-16H,7,9-10H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/b6-4+/t15?,16-/m1/s1
InChIKeySVNVFAYSWQLUAF-UKIQGAHASA-N
XLogP2.19
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide
CID 164532131
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide
CID 163757396
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162685339
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxy-N-[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 142265078
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
CID 164532124
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide
CID 164532065

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide (CID 175450916) is (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(CC(N)=O)C(=O)CCl.
What is the InChIKey of (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide?
The InChIKey is SVNVFAYSWQLUAF-UKIQGAHASA-N. The full InChI is InChI=1S/C20H24Cl2FN3O4/c1-11(2)7-16(20(30)26-15(9-18(24)28)17(27)10-21)25-19(29)6-4-12-3-5-13(22)8-14(12)23/h3-6,8,11,15-16H,7,9-10H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/b6-4+/t15?,16-/m1/s1.
What are the key properties of (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide?
(2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide has a molecular weight of 460.33 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-amino-5-chloro-1,4-dioxopentan-3-yl)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 175450916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).