tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate

C20H33N7O6 — CID 141213739

About tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 141213739) has the molecular formula C20H33N7O6 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
• PubChem CID: 141213739
• Molecular Formula: C20H33N7O6
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.25
• IUPAC Name: tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)c1cnc(C(=O)NCCNC(=O)OC(C)(C)C)c(N)n1
• InChI: InChI=1S/C20H33N7O6/c1-19(2,3)32-17(30)24-9-7-22-15(28)12-11-26-13(14(21)27-12)16(29)23-8-10-25-18(31)33-20(4,5)6/h11H,7-10H2,1-6H3,(H2,21,27)(H,22,28)(H,23,29)(H,24,30)(H,25,31)
• InChIKey: WWEDOQMUFJSECE-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 186.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate (CID 141213739) is tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnc(C(=O)NCCNC(=O)OC(C)(C)C)c(N)n1.

What is the InChIKey of tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?

The InChIKey is WWEDOQMUFJSECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O6/c1-19(2,3)32-17(30)24-9-7-22-15(28)12-11-26-13(14(21)27-12)16(29)23-8-10-25-18(31)33-20(4,5)6/h11H,7-10H2,1-6H3,(H2,21,27)(H,22,28)(H,23,29)(H,24,30)(H,25,31).

What are the key properties of tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 467.53 g/mol, XLogP of 0.57, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 141213739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).