N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide

C28H34N4O5 — CID 25318703

IUPACN'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
SMILESCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2C)cc1
InChIInChI=1S/C28H34N4O5/c1-18-9-7-8-10-22(18)32(25(34)16-15-24(33)29-23-17-19(2)37-31-23)26(27(35)30-28(3,4)5)20-11-13-21(36-6)14-12-20/h7-14,17,26H,15-16H2,1-6H3,(H,30,35)(H,29,31,33)/t26-/m0/s1
InChIKeyGAUVPONQJFTSHN-SANMLTNESA-N
MW506.60 g/mol
LogP4.71
Rot. Bonds9

About N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide

N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide (PubChem CID 25318703) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
PubChem CID25318703
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC NameN'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
SMILESCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2C)cc1
InChIInChI=1S/C28H34N4O5/c1-18-9-7-8-10-22(18)32(25(34)16-15-24(33)29-23-17-19(2)37-31-23)26(27(35)30-28(3,4)5)20-11-13-21(36-6)14-12-20/h7-14,17,26H,15-16H2,1-6H3,(H,30,35)(H,29,31,33)/t26-/m0/s1
InChIKeyGAUVPONQJFTSHN-SANMLTNESA-N
XLogP4.71
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216612
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'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216598
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
CID 25318720
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318728
N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216594
N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473584
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318672
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'-(4-fluorophenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318108
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'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 3216133

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide (CID 25318703) is N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide is COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccccc2C)cc1.
What is the InChIKey of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The InChIKey is GAUVPONQJFTSHN-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O5/c1-18-9-7-8-10-22(18)32(25(34)16-15-24(33)29-23-17-19(2)37-31-23)26(27(35)30-28(3,4)5)20-11-13-21(36-6)14-12-20/h7-14,17,26H,15-16H2,1-6H3,(H,30,35)(H,29,31,33)/t26-/m0/s1.
What are the key properties of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide has a molecular weight of 506.60 g/mol, XLogP of 4.71, 9 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-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide is sourced from PubChem (CID 25318703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).