N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C28H33ClN4O5 — CID 98109473

IUPACN'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC(C)(C)C)c2ccccc2Cl)c1
InChIInChI=1S/C28H33ClN4O5/c1-6-37-20-11-9-10-19(17-20)33(25(35)15-14-24(34)30-23-16-18(2)38-32-23)26(27(36)31-28(3,4)5)21-12-7-8-13-22(21)29/h7-13,16-17,26H,6,14-15H2,1-5H3,(H,31,36)(H,30,32,34)/t26-/m0/s1
InChIKeyYGOWPBAUBXCDIZ-SANMLTNESA-N
MW541.05 g/mol
LogP5.44
Rot. Bonds10

About N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109473) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID98109473
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC NameN'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC(C)(C)C)c2ccccc2Cl)c1
InChIInChI=1S/C28H33ClN4O5/c1-6-37-20-11-9-10-19(17-20)33(25(35)15-14-24(34)30-23-16-18(2)38-32-23)26(27(36)31-28(3,4)5)21-12-7-8-13-22(21)29/h7-13,16-17,26H,6,14-15H2,1-5H3,(H,31,36)(H,30,32,34)/t26-/m0/s1
InChIKeyYGOWPBAUBXCDIZ-SANMLTNESA-N
XLogP5.44
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
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'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216199
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318364
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109471
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
CID 98109461
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216289
N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318690
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

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 98109473) is N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCOc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC(C)(C)C)c2ccccc2Cl)c1.
What is the InChIKey of N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is YGOWPBAUBXCDIZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-6-37-20-11-9-10-19(17-20)33(25(35)15-14-24(34)30-23-16-18(2)38-32-23)26(27(36)31-28(3,4)5)21-12-7-8-13-22(21)29/h7-13,16-17,26H,6,14-15H2,1-5H3,(H,31,36)(H,30,32,34)/t26-/m0/s1.
What are the key properties of N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 541.05 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 98109473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).