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

C27H31ClN4O5 — CID 25318728

IUPACN'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN4O5/c1-17-16-22(31-37-17)29-23(33)14-15-24(34)32(20-10-8-19(28)9-11-20)25(26(35)30-27(2,3)4)18-6-12-21(36-5)13-7-18/h6-13,16,25H,14-15H2,1-5H3,(H,30,35)(H,29,31,33)/t25-/m0/s1
InChIKeyUZELWQSTOPOOGB-VWLOTQADSA-N
MW527.02 g/mol
LogP5.05
Rot. Bonds9

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

N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 25318728) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID25318728
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC NameN'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H31ClN4O5/c1-17-16-22(31-37-17)29-23(33)14-15-24(34)32(20-10-8-19(28)9-11-20)25(26(35)30-27(2,3)4)18-6-12-21(36-5)13-7-18/h6-13,16,25H,14-15H2,1-5H3,(H,30,35)(H,29,31,33)/t25-/m0/s1
InChIKeyUZELWQSTOPOOGB-VWLOTQADSA-N
XLogP5.05
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.05
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'-(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-(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'-[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'-(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'-[(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'-[(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'-(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'-(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'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 25318728) is N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is UZELWQSTOPOOGB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-17-16-22(31-37-17)29-23(33)14-15-24(34)32(20-10-8-19(28)9-11-20)25(26(35)30-27(2,3)4)18-6-12-21(36-5)13-7-18/h6-13,16,25H,14-15H2,1-5H3,(H,30,35)(H,29,31,33)/t25-/m0/s1.
What are the key properties of N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 527.02 g/mol, XLogP of 5.05, 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'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 25318728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).