tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate

C26H46N8O6 — CID 59146557

About tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 59146557) has the molecular formula C26H46N8O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate
• PubChem CID: 59146557
• Molecular Formula: C26H46N8O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.35
• IUPAC Name: tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate
• SMILES: CCCNc1nc(C(=O)NCCNC(=O)OC(C)(C)C)c(NCCC)nc1C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H46N8O6/c1-9-11-27-19-17(21(35)29-13-15-31-23(37)39-25(3,4)5)34-20(28-12-10-2)18(33-19)22(36)30-14-16-32-24(38)40-26(6,7)8/h9-16H2,1-8H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38)
• InChIKey: JZSANNKMXJZRJN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 184.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate (CID 59146557) is tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate is CCCNc1nc(C(=O)NCCNC(=O)OC(C)(C)C)c(NCCC)nc1C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate?

The InChIKey is JZSANNKMXJZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N8O6/c1-9-11-27-19-17(21(35)29-13-15-31-23(37)39-25(3,4)5)34-20(28-12-10-2)18(33-19)22(36)30-14-16-32-24(38)40-26(6,7)8/h9-16H2,1-8H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,31,37)(H,32,38).

What are the key properties of tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 2.63, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-3,6-bis(propylamino)pyrazine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 59146557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).