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

C26H30ClN5O4 — CID 3153635

IUPACN'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccnc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1
InChIInChI=1S/C26H30ClN5O4/c1-17-14-21(31-36-17)29-22(33)11-12-23(34)32(16-18-8-7-13-28-15-18)24(25(35)30-26(2,3)4)19-9-5-6-10-20(19)27/h5-10,13-15,24H,11-12,16H2,1-4H3,(H,30,35)(H,29,31,33)
InChIKeyYAEULNKVQJCEII-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.43
Rot. Bonds9

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

N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide (PubChem CID 3153635) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide
PubChem CID3153635
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC NameN'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccnc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1
InChIInChI=1S/C26H30ClN5O4/c1-17-14-21(31-36-17)29-22(33)11-12-23(34)32(16-18-8-7-13-28-15-18)24(25(35)30-26(2,3)4)19-9-5-6-10-20(19)27/h5-10,13-15,24H,11-12,16H2,1-4H3,(H,30,35)(H,29,31,33)
InChIKeyYAEULNKVQJCEII-UHFFFAOYSA-N
XLogP4.43
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 132213326
CID 132213326
CID 154856959
CID 154856959
CID 645638
CID 645638
CID 655623
CID 655623
CID 3216216
CID 3216216
CID 154856958
CID 154856958
CID 156907153
CID 156907153
CID 653454
CID 653454
CID 3210764
CID 3210764
CID 3216222
CID 3216222
CID 3216329
CID 3216329
CID 644716
CID 644716

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide (CID 3153635) is N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2cccnc2)C(C(=O)NC(C)(C)C)c2ccccc2Cl)no1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
The InChIKey is YAEULNKVQJCEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-17-14-21(31-36-17)29-22(33)11-12-23(34)32(16-18-8-7-13-28-15-18)24(25(35)30-26(2,3)4)19-9-5-6-10-20(19)27/h5-10,13-15,24H,11-12,16H2,1-4H3,(H,30,35)(H,29,31,33).
What are the key properties of N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide?
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide has a molecular weight of 512.01 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(pyridin-3-ylmethyl)butanediamide is sourced from PubChem (CID 3153635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).