(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide

C27H22Cl4N4O3 — CID 69057071

IUPAC(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide
SMILESN[C@@H](C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)c1ccccc1
InChIInChI=1S/C27H22Cl4N4O3/c28-19-10-5-11-20(29)23(19)21-15-22(38-34-21)17-8-4-9-18(14-17)35(27(37)25(30)31)13-12-33-26(36)24(32)16-6-2-1-3-7-16/h1-11,14-15,24-25H,12-13,32H2,(H,33,36)/t24-/m1/s1
InChIKeyPWAKISKZBOJNIZ-XMMPIXPASA-N
MW592.31 g/mol
LogP6.27
Rot. Bonds9

About (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide

(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide (PubChem CID 69057071) has the molecular formula C27H22Cl4N4O3 and a molecular weight of 592.31 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide
PubChem CID69057071
Molecular FormulaC27H22Cl4N4O3
Molecular Weight592.31 g/mol
Exact Mass590.04
IUPAC Name(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide
SMILESN[C@@H](C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)c1ccccc1
InChIInChI=1S/C27H22Cl4N4O3/c28-19-10-5-11-20(29)23(19)21-15-22(38-34-21)17-8-4-9-18(14-17)35(27(37)25(30)31)13-12-33-26(36)24(32)16-6-2-1-3-7-16/h1-11,14-15,24-25H,12-13,32H2,(H,33,36)/t24-/m1/s1
InChIKeyPWAKISKZBOJNIZ-XMMPIXPASA-N
XLogP6.27
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide (CID 69057071) is (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide is N[C@@H](C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)c1ccccc1.
What is the InChIKey of (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide?
The InChIKey is PWAKISKZBOJNIZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22Cl4N4O3/c28-19-10-5-11-20(29)23(19)21-15-22(38-34-21)17-8-4-9-18(14-17)35(27(37)25(30)31)13-12-33-26(36)24(32)16-6-2-1-3-7-16/h1-11,14-15,24-25H,12-13,32H2,(H,33,36)/t24-/m1/s1.
What are the key properties of (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide?
(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide has a molecular weight of 592.31 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide is sourced from PubChem (CID 69057071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).