2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide

C18H24Cl6N2O4 — CID 118546179

IUPAC2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
SMILESCOC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@H]1CCC(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl6N2O4/c1-16(2,3)15(29)25-10(5-7-17(19,20)21)14(28)26-11(6-8-18(22,23)24)12(30-4)9-13(26)27/h9-11H,5-8H2,1-4H3,(H,25,29)/t10-,11+/m1/s1
InChIKeyWCKVHTWCIZSNPP-MNOVXSKESA-N
MW545.12 g/mol
LogP5.09
Rot. Bonds7

About 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide

2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide (PubChem CID 118546179) has the molecular formula C18H24Cl6N2O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
PubChem CID118546179
Molecular FormulaC18H24Cl6N2O4
Molecular Weight545.12 g/mol
Exact Mass541.99
IUPAC Name2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
SMILESCOC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@H]1CCC(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl6N2O4/c1-16(2,3)15(29)25-10(5-7-17(19,20)21)14(28)26-11(6-8-18(22,23)24)12(30-4)9-13(26)27/h9-11H,5-8H2,1-4H3,(H,25,29)/t10-,11+/m1/s1
InChIKeyWCKVHTWCIZSNPP-MNOVXSKESA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide (CID 118546179) is 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide is COC1=CC(=O)N(C(=O)[C@@H](CCC(Cl)(Cl)Cl)NC(=O)C(C)(C)C)[C@H]1CCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide?
The InChIKey is WCKVHTWCIZSNPP-MNOVXSKESA-N. The full InChI is InChI=1S/C18H24Cl6N2O4/c1-16(2,3)15(29)25-10(5-7-17(19,20)21)14(28)26-11(6-8-18(22,23)24)12(30-4)9-13(26)27/h9-11H,5-8H2,1-4H3,(H,25,29)/t10-,11+/m1/s1.
What are the key properties of 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide?
2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide has a molecular weight of 545.12 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(2R)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 118546179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).