N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C31H40N4O7 — CID 93473500

IUPACN'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C31H40N4O7/c1-20-18-26(34-42-20)32-27(36)14-15-28(37)35(17-16-21-8-13-24(40-6)25(19-21)41-7)29(30(38)33-31(2,3)4)22-9-11-23(39-5)12-10-22/h8-13,18-19,29H,14-17H2,1-7H3,(H,33,38)(H,32,34,36)/t29-/m1/s1
InChIKeyYWNHILYZPJHRDO-GDLZYMKVSA-N
MW580.68 g/mol
LogP4.45
Rot. Bonds13

About N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 93473500) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID93473500
Molecular FormulaC31H40N4O7
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC NameN'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C31H40N4O7/c1-20-18-26(34-42-20)32-27(36)14-15-28(37)35(17-16-21-8-13-24(40-6)25(19-21)41-7)29(30(38)33-31(2,3)4)22-9-11-23(39-5)12-10-22/h8-13,18-19,29H,14-17H2,1-7H3,(H,33,38)(H,32,34,36)/t29-/m1/s1
InChIKeyYWNHILYZPJHRDO-GDLZYMKVSA-N
XLogP4.45
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 93473500) is N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is COc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccc(OC)c(OC)c2)C(=O)CCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is YWNHILYZPJHRDO-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-20-18-26(34-42-20)32-27(36)14-15-28(37)35(17-16-21-8-13-24(40-6)25(19-21)41-7)29(30(38)33-31(2,3)4)22-9-11-23(39-5)12-10-22/h8-13,18-19,29H,14-17H2,1-7H3,(H,33,38)(H,32,34,36)/t29-/m1/s1.
What are the key properties of N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 580.68 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 93473500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).