N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide

C23H38N2O4 — CID 132506205

IUPACN-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide
SMILESCO/C(=C/C(=O)N1C(=O)C=C[C@@H]1CC(C)C)CCNC(=O)CCCCC(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-17(2)15-18-10-11-21(27)25(18)22(28)16-19(29-6)12-14-24-20(26)9-7-8-13-23(3,4)5/h10-11,16-18H,7-9,12-15H2,1-6H3,(H,24,26)/b19-16+/t18-/m1/s1
InChIKeyVKIGEMQNRQJTHS-CQGUWYRNSA-N
MW406.57 g/mol
LogP3.97
Rot. Bonds11

About N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide

N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide (PubChem CID 132506205) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide.

Molecular Properties

Compound NameN-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide
PubChem CID132506205
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC NameN-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide
SMILESCO/C(=C/C(=O)N1C(=O)C=C[C@@H]1CC(C)C)CCNC(=O)CCCCC(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-17(2)15-18-10-11-21(27)25(18)22(28)16-19(29-6)12-14-24-20(26)9-7-8-13-23(3,4)5/h10-11,16-18H,7-9,12-15H2,1-6H3,(H,24,26)/b19-16+/t18-/m1/s1
InChIKeyVKIGEMQNRQJTHS-CQGUWYRNSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide?
The IUPAC name of N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide (CID 132506205) is N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide.
What is the SMILES notation for N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide?
The canonical SMILES for N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide is CO/C(=C/C(=O)N1C(=O)C=C[C@@H]1CC(C)C)CCNC(=O)CCCCC(C)(C)C.
What is the InChIKey of N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide?
The InChIKey is VKIGEMQNRQJTHS-CQGUWYRNSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-17(2)15-18-10-11-21(27)25(18)22(28)16-19(29-6)12-14-24-20(26)9-7-8-13-23(3,4)5/h10-11,16-18H,7-9,12-15H2,1-6H3,(H,24,26)/b19-16+/t18-/m1/s1.
What are the key properties of N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide?
N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide has a molecular weight of 406.57 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide is sourced from PubChem (CID 132506205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).