(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

C13H21N3O2 — CID 46900798

IUPAC(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](N)C(=O)N1
InChIInChI=1S/C13H21N3O2/c1-9(2)11-6-7-12(17)15-8-4-3-5-10(14)13(18)16-11/h3,5-7,9-11H,4,8,14H2,1-2H3,(H,15,17)(H,16,18)/b5-3+,7-6+/t10-,11+/m0/s1
InChIKeyMRKWZMWWFWYUDW-NJHMFATQSA-N
MW251.33 g/mol
LogP0.09
Rot. Bonds1

About (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (PubChem CID 46900798) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.

Molecular Properties

Compound Name(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
PubChem CID46900798
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](N)C(=O)N1
InChIInChI=1S/C13H21N3O2/c1-9(2)11-6-7-12(17)15-8-4-3-5-10(14)13(18)16-11/h3,5-7,9-11H,4,8,14H2,1-2H3,(H,15,17)(H,16,18)/b5-3+,7-6+/t10-,11+/m0/s1
InChIKeyMRKWZMWWFWYUDW-NJHMFATQSA-N
XLogP0.09
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The IUPAC name of (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (CID 46900798) is (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.
What is the SMILES notation for (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The canonical SMILES for (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@H](N)C(=O)N1.
What is the InChIKey of (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The InChIKey is MRKWZMWWFWYUDW-NJHMFATQSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)11-6-7-12(17)15-8-4-3-5-10(14)13(18)16-11/h3,5-7,9-11H,4,8,14H2,1-2H3,(H,15,17)(H,16,18)/b5-3+,7-6+/t10-,11+/m0/s1.
What are the key properties of (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione has a molecular weight of 251.33 g/mol, XLogP of 0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is sourced from PubChem (CID 46900798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).