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

C31H40N4O5 — CID 3216594

IUPACN'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)c1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N4O5/c1-8-20(2)22-9-13-24(14-10-22)35(28(37)18-17-27(36)32-26-19-21(3)40-34-26)29(30(38)33-31(4,5)6)23-11-15-25(39-7)16-12-23/h9-16,19-20,29H,8,17-18H2,1-7H3,(H,33,38)(H,32,34,36)
InChIKeyILVZMKCBJGSJSZ-UHFFFAOYSA-N
MW548.68 g/mol
LogP5.91
Rot. Bonds11

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

N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216594) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3216594
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC NameN'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)c1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N4O5/c1-8-20(2)22-9-13-24(14-10-22)35(28(37)18-17-27(36)32-26-19-21(3)40-34-26)29(30(38)33-31(4,5)6)23-11-15-25(39-7)16-12-23/h9-16,19-20,29H,8,17-18H2,1-7H3,(H,33,38)(H,32,34,36)
InChIKeyILVZMKCBJGSJSZ-UHFFFAOYSA-N
XLogP5.91
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216598
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'-(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'-[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'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 25318703
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'-[(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-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'-[(1R)-2-(tert-butylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
CID 98109429
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

Frequently Asked Questions

What is the IUPAC name of N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of 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) is N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)c1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is ILVZMKCBJGSJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-8-20(2)22-9-13-24(14-10-22)35(28(37)18-17-27(36)32-26-19-21(3)40-34-26)29(30(38)33-31(4,5)6)23-11-15-25(39-7)16-12-23/h9-16,19-20,29H,8,17-18H2,1-7H3,(H,33,38)(H,32,34,36).
What are the key properties of N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 548.68 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).