[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C19H19Cl2N3O4 — CID 2340556

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O4/c1-11(2)16(24-18(26)12-6-4-3-5-7-12)19(27)28-10-15(25)23-17-14(21)8-13(20)9-22-17/h3-9,11,16H,10H2,1-2H3,(H,24,26)(H,22,23,25)/t16-/m0/s1
InChIKeyXKCGSTLHZYPMBH-INIZCTEOSA-N
MW424.28 g/mol
LogP3.32
Rot. Bonds7

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2340556) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2340556
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O4/c1-11(2)16(24-18(26)12-6-4-3-5-7-12)19(27)28-10-15(25)23-17-14(21)8-13(20)9-22-17/h3-9,11,16H,10H2,1-2H3,(H,24,26)(H,22,23,25)/t16-/m0/s1
InChIKeyXKCGSTLHZYPMBH-INIZCTEOSA-N
XLogP3.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2340556) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is XKCGSTLHZYPMBH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-11(2)16(24-18(26)12-6-4-3-5-7-12)19(27)28-10-15(25)23-17-14(21)8-13(20)9-22-17/h3-9,11,16H,10H2,1-2H3,(H,24,26)(H,22,23,25)/t16-/m0/s1.
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 424.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2340556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).