(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide

C20H26Cl3N2O6P — CID 139088580

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
SMILESCCOP(=O)(OCC)[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C20H26Cl3N2O6P/c1-5-30-32(29,31-6-2)19(20(21,22)23)24-16(26)15(11-12(3)4)25-17(27)13-9-7-8-10-14(13)18(25)28/h7-10,12,15,19H,5-6,11H2,1-4H3,(H,24,26)/t15-,19+/m1/s1
InChIKeyPWXJGTVIXCVNMC-BEFAXECRSA-N
MW527.77 g/mol
LogP4.78
Rot. Bonds10

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide (PubChem CID 139088580) has the molecular formula C20H26Cl3N2O6P and a molecular weight of 527.77 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
PubChem CID139088580
Molecular FormulaC20H26Cl3N2O6P
Molecular Weight527.77 g/mol
Exact Mass526.06
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
SMILESCCOP(=O)(OCC)[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C20H26Cl3N2O6P/c1-5-30-32(29,31-6-2)19(20(21,22)23)24-16(26)15(11-12(3)4)25-17(27)13-9-7-8-10-14(13)18(25)28/h7-10,12,15,19H,5-6,11H2,1-4H3,(H,24,26)/t15-,19+/m1/s1
InChIKeyPWXJGTVIXCVNMC-BEFAXECRSA-N
XLogP4.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide (CID 139088580) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide is CCOP(=O)(OCC)[C@H](NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide?
The InChIKey is PWXJGTVIXCVNMC-BEFAXECRSA-N. The full InChI is InChI=1S/C20H26Cl3N2O6P/c1-5-30-32(29,31-6-2)19(20(21,22)23)24-16(26)15(11-12(3)4)25-17(27)13-9-7-8-10-14(13)18(25)28/h7-10,12,15,19H,5-6,11H2,1-4H3,(H,24,26)/t15-,19+/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide has a molecular weight of 527.77 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide is sourced from PubChem (CID 139088580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).