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

C30H38N4O7 — CID 93473584

IUPACN'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cc(OC)ccc1OC
InChIInChI=1S/C30H38N4O7/c1-8-30(3,4)32-29(37)28(20-9-11-21(38-5)12-10-20)34(23-18-22(39-6)13-14-24(23)40-7)27(36)16-15-26(35)31-25-17-19(2)41-33-25/h9-14,17-18,28H,8,15-16H2,1-7H3,(H,32,37)(H,31,33,35)/t28-/m0/s1
InChIKeyZOUJYVWOJSQMPG-NDEPHWFRSA-N
MW566.66 g/mol
LogP4.81
Rot. Bonds13

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

N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 93473584) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID93473584
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC NameN'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cc(OC)ccc1OC
InChIInChI=1S/C30H38N4O7/c1-8-30(3,4)32-29(37)28(20-9-11-21(38-5)12-10-20)34(23-18-22(39-6)13-14-24(23)40-7)27(36)16-15-26(35)31-25-17-19(2)41-33-25/h9-14,17-18,28H,8,15-16H2,1-7H3,(H,32,37)(H,31,33,35)/t28-/m0/s1
InChIKeyZOUJYVWOJSQMPG-NDEPHWFRSA-N
XLogP4.81
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216612
N'-(2,5-dimethoxyphenyl)-N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216149
N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473571
N'-(4-fluorophenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318108
N'-(3-ethoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109193
N'-[(4-methoxyphenyl)methyl]-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473582
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 25318703
N'-butyl-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318149
N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,5-dimethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216598
N'-(2,4-dimethoxyphenyl)-N'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109242
N'-cyclopropyl-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318127
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

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 93473584) is N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)c1cc(OC)ccc1OC.
What is the InChIKey of N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is ZOUJYVWOJSQMPG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-8-30(3,4)32-29(37)28(20-9-11-21(38-5)12-10-20)34(23-18-22(39-6)13-14-24(23)40-7)27(36)16-15-26(35)31-25-17-19(2)41-33-25/h9-14,17-18,28H,8,15-16H2,1-7H3,(H,32,37)(H,31,33,35)/t28-/m0/s1.
What are the key properties of N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 566.66 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 93473584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).