N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide

C29H35ClN4O4 — CID 98109461

IUPACN'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
SMILESCc1cc(C)c(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)c(C)c1
InChIInChI=1S/C29H35ClN4O4/c1-17-14-18(2)26(19(3)15-17)34(25(36)13-12-24(35)31-23-16-20(4)38-33-23)27(28(37)32-29(5,6)7)21-10-8-9-11-22(21)30/h8-11,14-16,27H,12-13H2,1-7H3,(H,32,37)(H,31,33,35)/t27-/m1/s1
InChIKeyJGGZQIRGFSDJJW-HHHXNRCGSA-N
MW539.08 g/mol
LogP5.97
Rot. Bonds8

About N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide

N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide (PubChem CID 98109461) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
PubChem CID98109461
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC NameN'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
SMILESCc1cc(C)c(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)c(C)c1
InChIInChI=1S/C29H35ClN4O4/c1-17-14-18(2)26(19(3)15-17)34(25(36)13-12-24(35)31-23-16-20(4)38-33-23)27(28(37)32-29(5,6)7)21-10-8-9-11-22(21)30/h8-11,14-16,27H,12-13H2,1-7H3,(H,32,37)(H,31,33,35)/t27-/m1/s1
InChIKeyJGGZQIRGFSDJJW-HHHXNRCGSA-N
XLogP5.97
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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'-[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-(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)-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
N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109473
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
CID 3216333
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'-[(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'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318236
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'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 25318703

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide?
The IUPAC name of 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) is N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide.
What is the SMILES notation for N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide?
The canonical SMILES for N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide is Cc1cc(C)c(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)c(C)c1.
What is the InChIKey of N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide?
The InChIKey is JGGZQIRGFSDJJW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-17-14-18(2)26(19(3)15-17)34(25(36)13-12-24(35)31-23-16-20(4)38-33-23)27(28(37)32-29(5,6)7)21-10-8-9-11-22(21)30/h8-11,14-16,27H,12-13H2,1-7H3,(H,32,37)(H,31,33,35)/t27-/m1/s1.
What are the key properties of N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide?
N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide has a molecular weight of 539.08 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide is sourced from PubChem (CID 98109461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).