[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C25H28N4O4 — CID 16564566

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C25H28N4O4/c1-16(2)22(27-24(31)19-11-7-5-8-12-19)25(32)33-15-21(30)26-23-17(3)28-29(18(23)4)20-13-9-6-10-14-20/h5-14,16,22H,15H2,1-4H3,(H,26,30)(H,27,31)/t22-/m0/s1
InChIKeyWCWNNLAZZDILGV-QFIPXVFZSA-N
MW448.52 g/mol
LogP3.43
Rot. Bonds8

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 16564566) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID16564566
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C25H28N4O4/c1-16(2)22(27-24(31)19-11-7-5-8-12-19)25(32)33-15-21(30)26-23-17(3)28-29(18(23)4)20-13-9-6-10-14-20/h5-14,16,22H,15H2,1-4H3,(H,26,30)(H,27,31)/t22-/m0/s1
InChIKeyWCWNNLAZZDILGV-QFIPXVFZSA-N
XLogP3.43
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 16564566) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is WCWNNLAZZDILGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16(2)22(27-24(31)19-11-7-5-8-12-19)25(32)33-15-21(30)26-23-17(3)28-29(18(23)4)20-13-9-6-10-14-20/h5-14,16,22H,15H2,1-4H3,(H,26,30)(H,27,31)/t22-/m0/s1.
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 448.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 16564566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).