(3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone

C25H32N2O5 — CID 139589956

IUPAC(3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone
SMILESCCC[C@@H]1C/C=C(\C)C(=O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C25H32N2O5/c1-3-8-19-13-12-17(2)22(28)16-23(29)26-20(15-18-9-5-4-6-10-18)24(30)27-14-7-11-21(27)25(31)32-19/h4-6,9-10,12,19-21H,3,7-8,11,13-16H2,1-2H3,(H,26,29)/b17-12+/t19-,20-,21+/m1/s1
InChIKeyYSNFMBLAIYADSY-CUXCDPHNSA-N
MW440.54 g/mol
LogP2.73
Rot. Bonds4

About (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone

(3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone (PubChem CID 139589956) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone.

Molecular Properties

Compound Name(3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone
PubChem CID139589956
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone
SMILESCCC[C@@H]1C/C=C(\C)C(=O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C25H32N2O5/c1-3-8-19-13-12-17(2)22(28)16-23(29)26-20(15-18-9-5-4-6-10-18)24(30)27-14-7-11-21(27)25(31)32-19/h4-6,9-10,12,19-21H,3,7-8,11,13-16H2,1-2H3,(H,26,29)/b17-12+/t19-,20-,21+/m1/s1
InChIKeyYSNFMBLAIYADSY-CUXCDPHNSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone?
The IUPAC name of (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone (CID 139589956) is (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone.
What is the SMILES notation for (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone?
The canonical SMILES for (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone is CCC[C@@H]1C/C=C(\C)C(=O)CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1.
What is the InChIKey of (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone?
The InChIKey is YSNFMBLAIYADSY-CUXCDPHNSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-3-8-19-13-12-17(2)22(28)16-23(29)26-20(15-18-9-5-4-6-10-18)24(30)27-14-7-11-21(27)25(31)32-19/h4-6,9-10,12,19-21H,3,7-8,11,13-16H2,1-2H3,(H,26,29)/b17-12+/t19-,20-,21+/m1/s1.
What are the key properties of (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone?
(3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone has a molecular weight of 440.54 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8E,11R,14S)-3-benzyl-8-methyl-11-propyl-12-oxa-1,4-diazabicyclo[12.3.0]heptadec-8-ene-2,5,7,13-tetrone is sourced from PubChem (CID 139589956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).