(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide

C23H38N2O3 — CID 156846411

IUPAC(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCC=C(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C23H38N2O3/c1-6-17(4)21(26)20(15-16(2)3)24(5)23(28)19-13-10-14-25(19)22(27)18-11-8-7-9-12-18/h6,16,18-20H,7-15H2,1-5H3/t19-,20+/m0/s1
InChIKeyDNNHHBSRBAGPDX-VQTJNVASSA-N
MW390.57 g/mol
LogP3.97
Rot. Bonds7

About (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 156846411) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID156846411
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCC=C(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C23H38N2O3/c1-6-17(4)21(26)20(15-16(2)3)24(5)23(28)19-13-10-14-25(19)22(27)18-11-8-7-9-12-18/h6,16,18-20H,7-15H2,1-5H3/t19-,20+/m0/s1
InChIKeyDNNHHBSRBAGPDX-VQTJNVASSA-N
XLogP3.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide (CID 156846411) is (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide is CC=C(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is DNNHHBSRBAGPDX-VQTJNVASSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-6-17(4)21(26)20(15-16(2)3)24(5)23(28)19-13-10-14-25(19)22(27)18-11-8-7-9-12-18/h6,16,18-20H,7-15H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 390.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohexanecarbonyl)-N-[(4R)-2,6-dimethyl-5-oxooct-6-en-4-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 156846411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).