(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C21H30N4O2 — CID 29218907

IUPAC(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H30N4O2/c1-15(2)20(23-19(26)14-18-9-6-5-7-10-18)21(27)22-11-8-12-25-17(4)13-16(3)24-25/h5-7,9-10,13,15,20H,8,11-12,14H2,1-4H3,(H,22,27)(H,23,26)/t20-/m0/s1
InChIKeyWKSIAWBDIMTFSA-FQEVSTJZSA-N
MW370.50 g/mol
LogP2.39
Rot. Bonds9

About (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 29218907) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID29218907
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H30N4O2/c1-15(2)20(23-19(26)14-18-9-6-5-7-10-18)21(27)22-11-8-12-25-17(4)13-16(3)24-25/h5-7,9-10,13,15,20H,8,11-12,14H2,1-4H3,(H,22,27)(H,23,26)/t20-/m0/s1
InChIKeyWKSIAWBDIMTFSA-FQEVSTJZSA-N
XLogP2.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394573
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86999484
2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954411
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-hydroxyphenyl)acetamide
CID 115603539
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119179433
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 79011206
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 43648199
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3-dimethylbutanamide
CID 115750968
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 29218907) is (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is Cc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)n1.
What is the InChIKey of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is WKSIAWBDIMTFSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15(2)20(23-19(26)14-18-9-6-5-7-10-18)21(27)22-11-8-12-25-17(4)13-16(3)24-25/h5-7,9-10,13,15,20H,8,11-12,14H2,1-4H3,(H,22,27)(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 370.50 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 29218907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).