(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H20N4O4 — CID 11162987

IUPAC(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCN=[N+]=[N-]
InChIInChI=1S/C15H20N4O4/c1-14-10(7-8-17-19-16)12(21)18-15(14,13(22)23-14)11(20)9-5-3-2-4-6-9/h3,5,9-11,20H,2,4,6-8H2,1H3,(H,18,21)/t9-,10+,11+,14+,15+/m1/s1
InChIKeyCTQTXEIKSZZSGH-SHTIJGAHSA-N
MW320.35 g/mol
LogP1.20
Rot. Bonds5

About (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 11162987) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID11162987
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCN=[N+]=[N-]
InChIInChI=1S/C15H20N4O4/c1-14-10(7-8-17-19-16)12(21)18-15(14,13(22)23-14)11(20)9-5-3-2-4-6-9/h3,5,9-11,20H,2,4,6-8H2,1H3,(H,18,21)/t9-,10+,11+,14+,15+/m1/s1
InChIKeyCTQTXEIKSZZSGH-SHTIJGAHSA-N
XLogP1.20
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Salinosporamide A
CID 11347535
Salinosporamide B
CID 11173518
Cinnabaramide A
CID 9862556
Fluorosalinosporamide
CID 24882226
Salinosporamide E
CID 11346897
Bromosalinosporamide
CID 11674853
Cinnabaramide B
CID 16109811
Cinnabaramide D
CID 16109812
Cinnabaramide E
CID 16109814
Salinosporamide D
CID 16118709
Salinosporamide F
CID 22833280
Iodosalinosporamide
CID 11258230

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 11162987) is (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCN=[N+]=[N-].
What is the InChIKey of (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is CTQTXEIKSZZSGH-SHTIJGAHSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-14-10(7-8-17-19-16)12(21)18-15(14,13(22)23-14)11(20)9-5-3-2-4-6-9/h3,5,9-11,20H,2,4,6-8H2,1H3,(H,18,21)/t9-,10+,11+,14+,15+/m1/s1.
What are the key properties of (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 320.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-azidoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 11162987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).