tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate

C31H33N5O4 — CID 147730291

About tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 147730291) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 147730291
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2C)n1
• InChI: InChI=1S/C31H33N5O4/c1-6-26-32-18-16-24(35-26)23-13-10-17-33-29(23)39-25-15-14-22(19-20(25)2)34-28(37)27(21-11-8-7-9-12-21)36-30(38)40-31(3,4)5/h7-19,27H,6H2,1-5H3,(H,34,37)(H,36,38)/t27-/m1/s1
• InChIKey: GYHDDOXCEICGJO-HHHXNRCGSA-N
• XLogP: 6.41
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate (CID 147730291) is tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2C)n1.

What is the InChIKey of tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is GYHDDOXCEICGJO-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-6-26-32-18-16-24(35-26)23-13-10-17-33-29(23)39-25-15-14-22(19-20(25)2)34-28(37)27(21-11-8-7-9-12-21)36-30(38)40-31(3,4)5/h7-19,27H,6H2,1-5H3,(H,34,37)(H,36,38)/t27-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 539.64 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylanilino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 147730291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).