4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide

C20H20N6O3 — CID 118722550

IUPAC4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C20H20N6O3/c21-11-12-23-20(29)18(10-5-14-3-8-17(27)9-4-14)25-19(28)16-6-1-15(2-7-16)13-24-26-22/h1-4,6-9,18,27H,5,10,12-13H2,(H,23,29)(H,25,28)/t18-/m0/s1
InChIKeyBDOILNKOSNNEMJ-SFHVURJKSA-N
MW392.42 g/mol
LogP2.57
Rot. Bonds9

About 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide

4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide (PubChem CID 118722550) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
PubChem CID118722550
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
SMILESN#CCNC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C20H20N6O3/c21-11-12-23-20(29)18(10-5-14-3-8-17(27)9-4-14)25-19(28)16-6-1-15(2-7-16)13-24-26-22/h1-4,6-9,18,27H,5,10,12-13H2,(H,23,29)(H,25,28)/t18-/m0/s1
InChIKeyBDOILNKOSNNEMJ-SFHVURJKSA-N
XLogP2.57
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide (CID 118722550) is 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide is N#CCNC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?
The InChIKey is BDOILNKOSNNEMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N6O3/c21-11-12-23-20(29)18(10-5-14-3-8-17(27)9-4-14)25-19(28)16-6-1-15(2-7-16)13-24-26-22/h1-4,6-9,18,27H,5,10,12-13H2,(H,23,29)(H,25,28)/t18-/m0/s1.
What are the key properties of 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide?
4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide has a molecular weight of 392.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118722550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).