tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate

C19H36N4O6 — CID 149150800

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate (PubChem CID 149150800) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate
• PubChem CID: 149150800
• Molecular Formula: C19H36N4O6
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.26
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H36N4O6/c1-17(2,3)27-14(24)22-12-10-11-21-13(20)23(15(25)28-18(4,5)6)16(26)29-19(7,8)9/h10-12H2,1-9H3,(H2,20,21)(H,22,24)
• InChIKey: XYHUJXWEGHWKDR-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate (CID 149150800) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate?

The InChIKey is XYHUJXWEGHWKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-17(2,3)27-14(24)22-12-10-11-21-13(20)23(15(25)28-18(4,5)6)16(26)29-19(7,8)9/h10-12H2,1-9H3,(H2,20,21)(H,22,24).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 149150800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).