N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide

C22H20N6O2 — CID 135138235

IUPACN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N6O2/c23-21(29)20(10-15-12-24-13-25-15)26-22(30)17-9-5-4-8-16(17)19-11-18(27-28-19)14-6-2-1-3-7-14/h1-9,11-13,20H,10H2,(H2,23,29)(H,24,25)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeyICVJKRFJVILADQ-FQEVSTJZSA-N
MW400.44 g/mol
LogP2.29
Rot. Bonds7

About N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide

N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide (PubChem CID 135138235) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide
PubChem CID135138235
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N6O2/c23-21(29)20(10-15-12-24-13-25-15)26-22(30)17-9-5-4-8-16(17)19-11-18(27-28-19)14-6-2-1-3-7-14/h1-9,11-13,20H,10H2,(H2,23,29)(H,24,25)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeyICVJKRFJVILADQ-FQEVSTJZSA-N
XLogP2.29
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 164773846
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
N-[(2R)-3-hydroxy-3-methyl-1-phenylbutan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 135133207
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide
CID 57225844
2-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 135138614
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949498
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
3-(1H-imidazol-5-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]propanoic acid
CID 155888433

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide (CID 135138235) is N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide is NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1-c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide?
The InChIKey is ICVJKRFJVILADQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-21(29)20(10-15-12-24-13-25-15)26-22(30)17-9-5-4-8-16(17)19-11-18(27-28-19)14-6-2-1-3-7-14/h1-9,11-13,20H,10H2,(H2,23,29)(H,24,25)(H,26,30)(H,27,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide?
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide has a molecular weight of 400.44 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(3-phenyl-1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 135138235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).