[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C18H19Cl2N3O5 — CID 2096277

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1Cl
InChIInChI=1S/C18H19Cl2N3O5/c1-9(2)15(23-17(25)12-5-4-6-27-12)18(26)28-8-13(24)22-16-14(20)10(3)11(19)7-21-16/h4-7,9,15H,8H2,1-3H3,(H,23,25)(H,21,22,24)/t15-/m0/s1
InChIKeyBELLOUTXMCRZJZ-HNNXBMFYSA-N
MW428.27 g/mol
LogP3.23
Rot. Bonds7

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 2096277) has the molecular formula C18H19Cl2N3O5 and a molecular weight of 428.27 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID2096277
Molecular FormulaC18H19Cl2N3O5
Molecular Weight428.27 g/mol
Exact Mass427.07
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1Cl
InChIInChI=1S/C18H19Cl2N3O5/c1-9(2)15(23-17(25)12-5-4-6-27-12)18(26)28-8-13(24)22-16-14(20)10(3)11(19)7-21-16/h4-7,9,15H,8H2,1-3H3,(H,23,25)(H,21,22,24)/t15-/m0/s1
InChIKeyBELLOUTXMCRZJZ-HNNXBMFYSA-N
XLogP3.23
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 2096277) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is Cc1c(Cl)cnc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is BELLOUTXMCRZJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5/c1-9(2)15(23-17(25)12-5-4-6-27-12)18(26)28-8-13(24)22-16-14(20)10(3)11(19)7-21-16/h4-7,9,15H,8H2,1-3H3,(H,23,25)(H,21,22,24)/t15-/m0/s1.
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 428.27 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 2096277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).