ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane

C36H46N4O5 — CID 146237251

About ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane

ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane (PubChem CID 146237251) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane
• PubChem CID: 146237251
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane
• SMILES: CCCCCC.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
• InChI: InChI=1S/C30H32N4O5.C6H14/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4;1-3-5-6-4-2/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36);3-6H2,1-2H3
• InChIKey: KVCNCVQSAIJKCM-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane?

The IUPAC name of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane (CID 146237251) is ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane.

What is the SMILES notation for ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane?

The canonical SMILES for ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane is CCCCCC.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12.

What is the InChIKey of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane?

The InChIKey is KVCNCVQSAIJKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5.C6H14/c1-5-38-26(35)17-22-11-6-7-13-23(22)33-28(36)27-25-14-9-15-34(25)19-24(32-27)21-12-8-10-20(16-21)18-31-29(37)39-30(2,3)4;1-3-5-6-4-2/h6-16,19H,5,17-18H2,1-4H3,(H,31,37)(H,33,36);3-6H2,1-2H3.

What are the key properties of ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane?

ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane has a molecular weight of 614.79 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate;hexane is sourced from PubChem (CID 146237251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).