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

C30H38N4O5 — CID 3216123

IUPACN'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C30H38N4O5/c1-6-30(3,4)32-29(37)28(23-12-14-24(38-5)15-13-23)34(19-18-22-10-8-7-9-11-22)27(36)17-16-26(35)31-25-20-21(2)39-33-25/h7-15,20,28H,6,16-19H2,1-5H3,(H,32,37)(H,31,33,35)
InChIKeyAGMRMMZUUKSGHH-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.83
Rot. Bonds13

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

N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide (PubChem CID 3216123) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide
PubChem CID3216123
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC NameN'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C30H38N4O5/c1-6-30(3,4)32-29(37)28(23-12-14-24(38-5)15-13-23)34(19-18-22-10-8-7-9-11-22)27(36)17-16-26(35)31-25-20-21(2)39-33-25/h7-15,20,28H,6,16-19H2,1-5H3,(H,32,37)(H,31,33,35)
InChIKeyAGMRMMZUUKSGHH-UHFFFAOYSA-N
XLogP4.83
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide?
The IUPAC name of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide (CID 3216123) is N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide.
What is the SMILES notation for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide?
The canonical SMILES for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide is CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)on1.
What is the InChIKey of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide?
The InChIKey is AGMRMMZUUKSGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-6-30(3,4)32-29(37)28(23-12-14-24(38-5)15-13-23)34(19-18-22-10-8-7-9-11-22)27(36)17-16-26(35)31-25-20-21(2)39-33-25/h7-15,20,28H,6,16-19H2,1-5H3,(H,32,37)(H,31,33,35).
What are the key properties of N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide?
N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide has a molecular weight of 534.66 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-phenylethyl)butanediamide is sourced from PubChem (CID 3216123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).