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

C28H41N5O6 — CID 3216578

IUPACN'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(CCCN2CCOCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C28H41N5O6/c1-20-19-23(31-39-20)29-24(34)11-12-25(35)33(14-6-13-32-15-17-38-18-16-32)26(27(36)30-28(2,3)4)21-7-9-22(37-5)10-8-21/h7-10,19,26H,6,11-18H2,1-5H3,(H,30,36)(H,29,31,34)
InChIKeyWXRMBPNSIYPLAL-UHFFFAOYSA-N
MW543.67 g/mol
LogP2.92
Rot. Bonds12

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

N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide (PubChem CID 3216578) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide
PubChem CID3216578
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC NameN'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(CCCN2CCOCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C28H41N5O6/c1-20-19-23(31-39-20)29-24(34)11-12-25(35)33(14-6-13-32-15-17-38-18-16-32)26(27(36)30-28(2,3)4)21-7-9-22(37-5)10-8-21/h7-10,19,26H,6,11-18H2,1-5H3,(H,30,36)(H,29,31,34)
InChIKeyWXRMBPNSIYPLAL-UHFFFAOYSA-N
XLogP2.92
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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'-butyl-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318149
N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473500
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-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 25318703
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'-[(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-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide
CID 3216123
N'-[(4-methoxyphenyl)methyl]-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473582
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'-(4-butan-2-ylphenyl)-N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216594

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide (CID 3216578) is N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide is COc1ccc(C(C(=O)NC(C)(C)C)N(CCCN2CCOCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide?
The InChIKey is WXRMBPNSIYPLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-20-19-23(31-39-20)29-24(34)11-12-25(35)33(14-6-13-32-15-17-38-18-16-32)26(27(36)30-28(2,3)4)21-7-9-22(37-5)10-8-21/h7-10,19,26H,6,11-18H2,1-5H3,(H,30,36)(H,29,31,34).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide?
N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide has a molecular weight of 543.67 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-morpholin-4-ylpropyl)butanediamide is sourced from PubChem (CID 3216578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).