[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid

C31H28Cl4N4O5 — CID 69055780

IUPAC[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)NC(=O)[C@@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C31H28Cl4N4O5/c1-17(2)24(36-29(40)27(37-31(42)43)18-8-4-3-5-9-18)16-39(30(41)28(34)35)20-11-6-10-19(14-20)25-15-23(38-44-25)26-21(32)12-7-13-22(26)33/h3-15,17,24,27-28,37H,16H2,1-2H3,(H,36,40)(H,42,43)/t24-,27+/m1/s1
InChIKeyOOZNIQNDYQKOJR-SQHAQQRYSA-N
MW678.40 g/mol
LogP7.60
Rot. Bonds11

About [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid

[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 69055780) has the molecular formula C31H28Cl4N4O5 and a molecular weight of 678.40 g/mol. Its IUPAC name is [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID69055780
Molecular FormulaC31H28Cl4N4O5
Molecular Weight678.40 g/mol
Exact Mass676.08
IUPAC Name[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)NC(=O)[C@@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C31H28Cl4N4O5/c1-17(2)24(36-29(40)27(37-31(42)43)18-8-4-3-5-9-18)16-39(30(41)28(34)35)20-11-6-10-19(14-20)25-15-23(38-44-25)26-21(32)12-7-13-22(26)33/h3-15,17,24,27-28,37H,16H2,1-2H3,(H,36,40)(H,42,43)/t24-,27+/m1/s1
InChIKeyOOZNIQNDYQKOJR-SQHAQQRYSA-N
XLogP7.60
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.40
LogP ≤ 57.60
H-Bond Donors ≤ 53
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 [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid (CID 69055780) is [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid is CC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)NC(=O)[C@@H](NC(=O)O)c1ccccc1.
What is the InChIKey of [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is OOZNIQNDYQKOJR-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H28Cl4N4O5/c1-17(2)24(36-29(40)27(37-31(42)43)18-8-4-3-5-9-18)16-39(30(41)28(34)35)20-11-6-10-19(14-20)25-15-23(38-44-25)26-21(32)12-7-13-22(26)33/h3-15,17,24,27-28,37H,16H2,1-2H3,(H,36,40)(H,42,43)/t24-,27+/m1/s1.
What are the key properties of [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid?
[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 678.40 g/mol, XLogP of 7.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 69055780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).