tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate

C30H41N5O4 — CID 143176014

IUPACtert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCNC(=O)CN(Cc1cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c1)Cc1nn(-c2ccccc2)nc1C
InChIInChI=1S/C30H41N5O4/c1-20-15-23(16-21(2)27(20)38-30(7,8)28(37)39-29(4,5)6)17-34(19-26(36)31-9)18-25-22(3)32-35(33-25)24-13-11-10-12-14-24/h10-16H,17-19H2,1-9H3,(H,31,36)
InChIKeyRLJFVBOIDJTRMR-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.44
Rot. Bonds10

About tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 143176014) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID143176014
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Nametert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCNC(=O)CN(Cc1cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c1)Cc1nn(-c2ccccc2)nc1C
InChIInChI=1S/C30H41N5O4/c1-20-15-23(16-21(2)27(20)38-30(7,8)28(37)39-29(4,5)6)17-34(19-26(36)31-9)18-25-22(3)32-35(33-25)24-13-11-10-12-14-24/h10-16H,17-19H2,1-9H3,(H,31,36)
InChIKeyRLJFVBOIDJTRMR-UHFFFAOYSA-N
XLogP4.44
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 143176014) is tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate is CNC(=O)CN(Cc1cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c1)Cc1nn(-c2ccccc2)nc1C.
What is the InChIKey of tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is RLJFVBOIDJTRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-20-15-23(16-21(2)27(20)38-30(7,8)28(37)39-29(4,5)6)17-34(19-26(36)31-9)18-25-22(3)32-35(33-25)24-13-11-10-12-14-24/h10-16H,17-19H2,1-9H3,(H,31,36).
What are the key properties of tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 535.69 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-dimethyl-4-[[[2-(methylamino)-2-oxoethyl]-[(5-methyl-2-phenyltriazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 143176014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).