4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide

C20H20N6O2 — CID 118722549

IUPAC4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C20H20N6O2/c21-12-13-23-20(28)18(11-8-15-4-2-1-3-5-15)25-19(27)17-9-6-16(7-10-17)14-24-26-22/h1-7,9-10,18H,8,11,13-14H2,(H,23,28)(H,25,27)/t18-/m0/s1
InChIKeyVKKTVTPKHMZGJQ-SFHVURJKSA-N
MW376.42 g/mol
LogP2.87
Rot. Bonds9

About 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide

4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide (PubChem CID 118722549) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide
PubChem CID118722549
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C20H20N6O2/c21-12-13-23-20(28)18(11-8-15-4-2-1-3-5-15)25-19(27)17-9-6-16(7-10-17)14-24-26-22/h1-7,9-10,18H,8,11,13-14H2,(H,23,28)(H,25,27)/t18-/m0/s1
InChIKeyVKKTVTPKHMZGJQ-SFHVURJKSA-N
XLogP2.87
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
CID 18421801
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2973766
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-(azidomethyl)-N-[(3S)-3-(methylamino)butyl]benzamide
CID 174020315
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
N-[3-[(4-bromophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 18381837

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide (CID 118722549) is 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide is N#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide?
The InChIKey is VKKTVTPKHMZGJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N6O2/c21-12-13-23-20(28)18(11-8-15-4-2-1-3-5-15)25-19(27)17-9-6-16(7-10-17)14-24-26-22/h1-7,9-10,18H,8,11,13-14H2,(H,23,28)(H,25,27)/t18-/m0/s1.
What are the key properties of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide?
4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide has a molecular weight of 376.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 118722549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).