4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide

C22H31N5O4 — CID 9152073

IUPAC4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NCC(=O)Nc2c(C)nn(C)c2C)C(C)C)cc1
InChIInChI=1S/C22H31N5O4/c1-7-31-17-10-8-16(9-11-17)21(29)25-19(13(2)3)22(30)23-12-18(28)24-20-14(4)26-27(6)15(20)5/h8-11,13,19H,7,12H2,1-6H3,(H,23,30)(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyYNCYZSLEJFELOW-IBGZPJMESA-N
MW429.52 g/mol
LogP1.94
Rot. Bonds9

About 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide (PubChem CID 9152073) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide
PubChem CID9152073
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NCC(=O)Nc2c(C)nn(C)c2C)C(C)C)cc1
InChIInChI=1S/C22H31N5O4/c1-7-31-17-10-8-16(9-11-17)21(29)25-19(13(2)3)22(30)23-12-18(28)24-20-14(4)26-27(6)15(20)5/h8-11,13,19H,7,12H2,1-6H3,(H,23,30)(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyYNCYZSLEJFELOW-IBGZPJMESA-N
XLogP1.94
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8008525
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
4-ethoxy-N-[(2S)-3-methyl-1-(2-methyl-6-propan-2-ylanilino)-1-oxobutan-2-yl]benzamide
CID 8927048
4-ethoxy-N-[(2S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl]benzamide
CID 35036553
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 8742121
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305949
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide (CID 9152073) is 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)NCC(=O)Nc2c(C)nn(C)c2C)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide?
The InChIKey is YNCYZSLEJFELOW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O4/c1-7-31-17-10-8-16(9-11-17)21(29)25-19(13(2)3)22(30)23-12-18(28)24-20-14(4)26-27(6)15(20)5/h8-11,13,19H,7,12H2,1-6H3,(H,23,30)(H,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide?
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 9152073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).