methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

C29H37N5O5 — CID 86592722

About methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (PubChem CID 86592722) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
• PubChem CID: 86592722
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
• SMILES: COC(=O)Cn1c(-c2cc(NCCc3ccccc3)cc(NC(=O)OC(C)(C)C)c2)cnc(NC(C)C)c1=O
• InChI: InChI=1S/C29H37N5O5/c1-19(2)32-26-27(36)34(18-25(35)38-6)24(17-31-26)21-14-22(30-13-12-20-10-8-7-9-11-20)16-23(15-21)33-28(37)39-29(3,4)5/h7-11,14-17,19,30H,12-13,18H2,1-6H3,(H,31,32)(H,33,37)
• InChIKey: CQERIRLUGIOVOD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?

The IUPAC name of methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (CID 86592722) is methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.

What is the SMILES notation for methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?

The canonical SMILES for methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is COC(=O)Cn1c(-c2cc(NCCc3ccccc3)cc(NC(=O)OC(C)(C)C)c2)cnc(NC(C)C)c1=O.

What is the InChIKey of methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?

The InChIKey is CQERIRLUGIOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-19(2)32-26-27(36)34(18-25(35)38-6)24(17-31-26)21-14-22(30-13-12-20-10-8-7-9-11-20)16-23(15-21)33-28(37)39-29(3,4)5/h7-11,14-17,19,30H,12-13,18H2,1-6H3,(H,31,32)(H,33,37).

What are the key properties of methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?

methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate has a molecular weight of 535.65 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is sourced from PubChem (CID 86592722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).