N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C27H30Cl2N4O4 — CID 98109332

IUPACN'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1Cl
InChIInChI=1S/C27H30Cl2N4O4/c1-5-27(3,4)31-26(36)25(18-10-6-7-11-19(18)28)33(21-13-9-8-12-20(21)29)24(35)15-14-23(34)30-22-16-17(2)37-32-22/h6-13,16,25H,5,14-15H2,1-4H3,(H,31,36)(H,30,32,34)/t25-/m1/s1
InChIKeyKMILBGBVMYHABA-RUZDIDTESA-N
MW545.47 g/mol
LogP6.09
Rot. Bonds10

About N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 98109332) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID98109332
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC NameN'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1Cl
InChIInChI=1S/C27H30Cl2N4O4/c1-5-27(3,4)31-26(36)25(18-10-6-7-11-19(18)28)33(21-13-9-8-12-20(21)29)24(35)15-14-23(34)30-22-16-17(2)37-32-22/h6-13,16,25H,5,14-15H2,1-4H3,(H,31,36)(H,30,32,34)/t25-/m1/s1
InChIKeyKMILBGBVMYHABA-RUZDIDTESA-N
XLogP6.09
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-[(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'-[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'-[(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)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109471
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'-[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-(5-methyl-1,2-oxazol-3-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
CID 98109461
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'-[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
N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(2-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216150
N'-[(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109473

Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of 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) is N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1Cl.
What is the InChIKey of N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is KMILBGBVMYHABA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-5-27(3,4)31-26(36)25(18-10-6-7-11-19(18)28)33(21-13-9-8-12-20(21)29)24(35)15-14-23(34)30-22-16-17(2)37-32-22/h6-13,16,25H,5,14-15H2,1-4H3,(H,31,36)(H,30,32,34)/t25-/m1/s1.
What are the key properties of N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 545.47 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 98109332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).