tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate

C31H50N4O10 — CID 58108843

About tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 58108843) has the molecular formula C31H50N4O10 and a molecular weight of 638.76 g/mol. Its IUPAC name is tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
• PubChem CID: 58108843
• Molecular Formula: C31H50N4O10
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.35
• IUPAC Name: tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
• SMILES: CN(CCOc1cc(N=C=O)cc(OCCN(C)C(=O)OC(C)(C)C)c1OCCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H50N4O10/c1-29(2,3)43-26(37)33(10)13-16-40-23-19-22(32-21-36)20-24(41-17-14-34(11)27(38)44-30(4,5)6)25(23)42-18-15-35(12)28(39)45-31(7,8)9/h19-20H,13-18H2,1-12H3
• InChIKey: WKCVBEBYDXQNBH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 145.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate (CID 58108843) is tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1cc(N=C=O)cc(OCCN(C)C(=O)OC(C)(C)C)c1OCCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate?

The InChIKey is WKCVBEBYDXQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O10/c1-29(2,3)43-26(37)33(10)13-16-40-23-19-22(32-21-36)20-24(41-17-14-34(11)27(38)44-30(4,5)6)25(23)42-18-15-35(12)28(39)45-31(7,8)9/h19-20H,13-18H2,1-12H3.

What are the key properties of tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 638.76 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 58108843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).