methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate

C24H42N2O5 — CID 59971409

IUPACmethyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)OCCCC[C@H](/C=C/C(C)C)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C24H42N2O5/c1-17(2)12-13-19-10-7-9-15-31-24(29)25-14-8-6-11-21(23(28)30-5)26-22(27)20(19)16-18(3)4/h12-13,17-21H,6-11,14-16H2,1-5H3,(H,25,29)(H,26,27)/b13-12+/t19-,20-,21+/m1/s1
InChIKeyLBOXVOJZIXFFAI-FQIFCERFSA-N
MW438.61 g/mol
LogP4.22
Rot. Bonds5

About methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate

methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate (PubChem CID 59971409) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate
PubChem CID59971409
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Namemethyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)OCCCC[C@H](/C=C/C(C)C)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C24H42N2O5/c1-17(2)12-13-19-10-7-9-15-31-24(29)25-14-8-6-11-21(23(28)30-5)26-22(27)20(19)16-18(3)4/h12-13,17-21H,6-11,14-16H2,1-5H3,(H,25,29)(H,26,27)/b13-12+/t19-,20-,21+/m1/s1
InChIKeyLBOXVOJZIXFFAI-FQIFCERFSA-N
XLogP4.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate?
The IUPAC name of methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate (CID 59971409) is methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate.
What is the SMILES notation for methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate?
The canonical SMILES for methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate is COC(=O)[C@@H]1CCCCNC(=O)OCCCC[C@H](/C=C/C(C)C)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate?
The InChIKey is LBOXVOJZIXFFAI-FQIFCERFSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-17(2)12-13-19-10-7-9-15-31-24(29)25-14-8-6-11-21(23(28)30-5)26-22(27)20(19)16-18(3)4/h12-13,17-21H,6-11,14-16H2,1-5H3,(H,25,29)(H,26,27)/b13-12+/t19-,20-,21+/m1/s1.
What are the key properties of methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate?
methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate is sourced from PubChem (CID 59971409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).