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

C26H30N4O5 — CID 2412110

IUPAC[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O5/c1-16(2)21(27-24(32)19-12-8-6-9-13-19)26(34)35-18(4)23(31)28-22-17(3)29(5)30(25(22)33)20-14-10-7-11-15-20/h6-16,18,21H,1-5H3,(H,27,32)(H,28,31)/t18-,21+/m0/s1
InChIKeyUPWZLPYIDAQNNH-GHTZIAJQSA-N
MW478.55 g/mol
LogP2.81
Rot. Bonds8

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

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate (PubChem CID 2412110) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
PubChem CID2412110
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O5/c1-16(2)21(27-24(32)19-12-8-6-9-13-19)26(34)35-18(4)23(31)28-22-17(3)29(5)30(25(22)33)20-14-10-7-11-15-20/h6-16,18,21H,1-5H3,(H,27,32)(H,28,31)/t18-,21+/m0/s1
InChIKeyUPWZLPYIDAQNNH-GHTZIAJQSA-N
XLogP2.81
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2430671
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate?
The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate (CID 2412110) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate is Cc1c(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate?
The InChIKey is UPWZLPYIDAQNNH-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)21(27-24(32)19-12-8-6-9-13-19)26(34)35-18(4)23(31)28-22-17(3)29(5)30(25(22)33)20-14-10-7-11-15-20/h6-16,18,21H,1-5H3,(H,27,32)(H,28,31)/t18-,21+/m0/s1.
What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate?
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate has a molecular weight of 478.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2R)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2412110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).