N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C28H33ClN4O5 — CID 3216199

IUPACN'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(OC)c1
InChIInChI=1S/C28H33ClN4O5/c1-6-28(3,4)31-27(36)26(21-12-7-8-13-22(21)29)33(19-10-9-11-20(17-19)37-5)25(35)15-14-24(34)30-23-16-18(2)38-32-23/h7-13,16-17,26H,6,14-15H2,1-5H3,(H,31,36)(H,30,32,34)
InChIKeyNGHBWIFARYSZGK-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.44
Rot. Bonds11

About N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216199) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3216199
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC NameN'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(OC)c1
InChIInChI=1S/C28H33ClN4O5/c1-6-28(3,4)31-27(36)26(21-12-7-8-13-22(21)29)33(19-10-9-11-20(17-19)37-5)25(35)15-14-24(34)30-23-16-18(2)38-32-23/h7-13,16-17,26H,6,14-15H2,1-5H3,(H,31,36)(H,30,32,34)
InChIKeyNGHBWIFARYSZGK-UHFFFAOYSA-N
XLogP5.44
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109473
N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473571
N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216151
N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109193
N'-[(1S)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318241
N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109332
N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
CID 3216196
N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109301
N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318236
N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
CID 98109216
N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216138
N'-(2,5-dimethoxyphenyl)-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216149

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216199) is N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(OC)c1.
What is the InChIKey of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is NGHBWIFARYSZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-6-28(3,4)31-27(36)26(21-12-7-8-13-22(21)29)33(19-10-9-11-20(17-19)37-5)25(35)15-14-24(34)30-23-16-18(2)38-32-23/h7-13,16-17,26H,6,14-15H2,1-5H3,(H,31,36)(H,30,32,34).
What are the key properties of N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 541.05 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).