tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate

C26H44N3O8P — CID 141145649

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate (PubChem CID 141145649) has the molecular formula C26H44N3O8P and a molecular weight of 557.63 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate
• PubChem CID: 141145649
• Molecular Formula: C26H44N3O8P
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.29
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cccc(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C26H44N3O8P/c1-22(2,3)26(23(4,5)6,37-38(32,33)34)17-14-13-15-18(16-17)29(21(31)36-25(10,11)12)19(27)28-20(30)35-24(7,8)9/h13-16H,1-12H3,(H2,27,28,30)(H2,32,33,34)
• InChIKey: OMOURELFVZJEDT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 158.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate (CID 141145649) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cccc(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate?

The InChIKey is OMOURELFVZJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N3O8P/c1-22(2,3)26(23(4,5)6,37-38(32,33)34)17-14-13-15-18(16-17)29(21(31)36-25(10,11)12)19(27)28-20(30)35-24(7,8)9/h13-16H,1-12H3,(H2,27,28,30)(H2,32,33,34).

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate has a molecular weight of 557.63 g/mol, XLogP of 6.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate is sourced from PubChem (CID 141145649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).