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

C29H36N4O6 — CID 93473571

IUPACN'-(3-methoxyphenyl)-N'-[(1R)-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)c1cccc(OC)c1
InChIInChI=1S/C29H36N4O6/c1-7-29(3,4)31-28(36)27(20-11-13-22(37-5)14-12-20)33(21-9-8-10-23(18-21)38-6)26(35)16-15-25(34)30-24-17-19(2)39-32-24/h8-14,17-18,27H,7,15-16H2,1-6H3,(H,31,36)(H,30,32,34)/t27-/m1/s1
InChIKeyWVBXVTWWHIGAPS-HHHXNRCGSA-N
MW536.63 g/mol
LogP4.80
Rot. Bonds12

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

N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 93473571) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID93473571
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC NameN'-(3-methoxyphenyl)-N'-[(1R)-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)c1cccc(OC)c1
InChIInChI=1S/C29H36N4O6/c1-7-29(3,4)31-28(36)27(20-11-13-22(37-5)14-12-20)33(21-9-8-10-23(18-21)38-6)26(35)16-15-25(34)30-24-17-19(2)39-32-24/h8-14,17-18,27H,7,15-16H2,1-6H3,(H,31,36)(H,30,32,34)/t27-/m1/s1
InChIKeyWVBXVTWWHIGAPS-HHHXNRCGSA-N
XLogP4.80
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318690
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'-[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'-(2,5-dimethoxyphenyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 93473584
N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-ethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3216151
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'-[(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'-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'-[(1S)-1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-methylphenyl)butanediamide
CID 98109216
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'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-propan-2-ylphenyl)butanediamide
CID 25318720

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of 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) is N'-(3-methoxyphenyl)-N'-[(1R)-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'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-(3-methoxyphenyl)-N'-[(1R)-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)c1cccc(OC)c1.
What is the InChIKey of N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is WVBXVTWWHIGAPS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-7-29(3,4)31-28(36)27(20-11-13-22(37-5)14-12-20)33(21-9-8-10-23(18-21)38-6)26(35)16-15-25(34)30-24-17-19(2)39-32-24/h8-14,17-18,27H,7,15-16H2,1-6H3,(H,31,36)(H,30,32,34)/t27-/m1/s1.
What are the key properties of N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 536.63 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxyphenyl)-N'-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 93473571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).