(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide

C17H22N4O2 — CID 94032780

IUPAC(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccn[nH]1
InChIInChI=1S/C17H22N4O2/c1-12(2)16(17(23)18-11-14-8-9-19-21-14)20-15(22)10-13-6-4-3-5-7-13/h3-9,12,16H,10-11H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyAGRCRDOTIPFUIJ-INIZCTEOSA-N
MW314.39 g/mol
LogP1.41
Rot. Bonds7

About (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide

(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide (PubChem CID 94032780) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
PubChem CID94032780
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccn[nH]1
InChIInChI=1S/C17H22N4O2/c1-12(2)16(17(23)18-11-14-8-9-19-21-14)20-15(22)10-13-6-4-3-5-7-13/h3-9,12,16H,10-11H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyAGRCRDOTIPFUIJ-INIZCTEOSA-N
XLogP1.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(2-phenylacetyl)amino]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 55839808
2-phenylmethoxy-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 47286046
2-amino-3-phenyl-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 61285504
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456
2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61285500
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394573
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
3-methyl-N-[2-(methylamino)propyl]-2-[(2-phenylacetyl)amino]butanamide
CID 120829738
2-acetamido-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 60975273
(2R)-3-methyl-N-(2-methyl-4-pyridinyl)-2-[(2-phenylacetyl)amino]butanamide
CID 96526958
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide?
The IUPAC name of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide (CID 94032780) is (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccn[nH]1.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide?
The InChIKey is AGRCRDOTIPFUIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)16(17(23)18-11-14-8-9-19-21-14)20-15(22)10-13-6-4-3-5-7-13/h3-9,12,16H,10-11H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide?
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide has a molecular weight of 314.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide is sourced from PubChem (CID 94032780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).