tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C58H63N9O6 — CID 159594243

About tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 159594243) has the molecular formula C58H63N9O6 and a molecular weight of 982.20 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• PubChem CID: 159594243
• Molecular Formula: C58H63N9O6
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.49
• IUPAC Name: tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• SMILES: C=C(C)c1cccc(-c2cnc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)c1.CC(C)(C)OC(=O)Cn1c(-c2cccc(C(C)(C)O)c2)cnc(NCCc2ccccc2)c1=O
• InChI: InChI=1S/C31H30N6O2.C27H33N3O4/c1-21(2)23-9-6-10-24(15-23)28-19-35-30(33-14-11-22-7-4-3-5-8-22)31(39)37(28)20-29(38)34-18-26-16-25-17-32-13-12-27(25)36-26;1-26(2,3)34-23(31)18-30-22(20-12-9-13-21(16-20)27(4,5)33)17-29-24(25(30)32)28-15-14-19-10-7-6-8-11-19/h3-10,12-13,15-17,19,36H,1,11,14,18,20H2,2H3,(H,33,35)(H,34,38);6-13,16-17,33H,14-15,18H2,1-5H3,(H,28,29)
• InChIKey: MKPXYTODCLSSFS-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The IUPAC name of tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 159594243) is tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The canonical SMILES for tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is C=C(C)c1cccc(-c2cnc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)c1.CC(C)(C)OC(=O)Cn1c(-c2cccc(C(C)(C)O)c2)cnc(NCCc2ccccc2)c1=O.

What is the InChIKey of tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The InChIKey is MKPXYTODCLSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2.C27H33N3O4/c1-21(2)23-9-6-10-24(15-23)28-19-35-30(33-14-11-22-7-4-3-5-8-22)31(39)37(28)20-29(38)34-18-26-16-25-17-32-13-12-27(25)36-26;1-26(2,3)34-23(31)18-30-22(20-12-9-13-21(16-20)27(4,5)33)17-29-24(25(30)32)28-15-14-19-10-7-6-8-11-19/h3-10,12-13,15-17,19,36H,1,11,14,18,20H2,2H3,(H,33,35)(H,34,38);6-13,16-17,33H,14-15,18H2,1-5H3,(H,28,29).

What are the key properties of tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 982.20 g/mol, XLogP of 8.92, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 159594243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).