N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C29H34ClN5O5 — CID 3216216

IUPACN'-(4-acetamidophenyl)-N'-[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(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C29H34ClN5O5/c1-6-29(4,5)33-28(39)27(22-9-7-8-10-23(22)30)35(21-13-11-20(12-14-21)31-19(3)36)26(38)16-15-25(37)32-24-17-18(2)40-34-24/h7-14,17,27H,6,15-16H2,1-5H3,(H,31,36)(H,33,39)(H,32,34,37)
InChIKeyWJPZWIIVKUESCI-UHFFFAOYSA-N
MW568.07 g/mol
LogP5.39
Rot. Bonds11

About N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216216) has the molecular formula C29H34ClN5O5 and a molecular weight of 568.07 g/mol. Its IUPAC name is N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3216216
Molecular FormulaC29H34ClN5O5
Molecular Weight568.07 g/mol
Exact Mass567.22
IUPAC NameN'-(4-acetamidophenyl)-N'-[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(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C29H34ClN5O5/c1-6-29(4,5)33-28(39)27(22-9-7-8-10-23(22)30)35(21-13-11-20(12-14-21)31-19(3)36)26(38)16-15-25(37)32-24-17-18(2)40-34-24/h7-14,17,27H,6,15-16H2,1-5H3,(H,31,36)(H,33,39)(H,32,34,37)
InChIKeyWJPZWIIVKUESCI-UHFFFAOYSA-N
XLogP5.39
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216216) is N'-(4-acetamidophenyl)-N'-[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'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-(4-acetamidophenyl)-N'-[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(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is WJPZWIIVKUESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5/c1-6-29(4,5)33-28(39)27(22-9-7-8-10-23(22)30)35(21-13-11-20(12-14-21)31-19(3)36)26(38)16-15-25(37)32-24-17-18(2)40-34-24/h7-14,17,27H,6,15-16H2,1-5H3,(H,31,36)(H,33,39)(H,32,34,37).
What are the key properties of N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 568.07 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-acetamidophenyl)-N'-[1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).