3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate

C31H40N4O6 — CID 88854435

About 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate

3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate (PubChem CID 88854435) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
• PubChem CID: 88854435
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(N=C=O)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NC(C)(C)c2cccc(C(C)(C)N=C=O)c2)c1
• InChI: InChI=1S/C31H40N4O6/c1-28(2,32-20-36)22-12-9-14-24(18-22)30(5,6)34-26(38)40-16-11-17-41-27(39)35-31(7,8)25-15-10-13-23(19-25)29(3,4)33-21-37/h9-10,12-15,18-19H,11,16-17H2,1-8H3,(H,34,38)(H,35,39)
• InChIKey: YOWIPULMXREAJR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate?

The IUPAC name of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate (CID 88854435) is 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate.

What is the SMILES notation for 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate?

The canonical SMILES for 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate is CC(C)(N=C=O)c1cccc(C(C)(C)NC(=O)OCCCOC(=O)NC(C)(C)c2cccc(C(C)(C)N=C=O)c2)c1.

What is the InChIKey of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate?

The InChIKey is YOWIPULMXREAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-28(2,32-20-36)22-12-9-14-24(18-22)30(5,6)34-26(38)40-16-11-17-41-27(39)35-31(7,8)25-15-10-13-23(19-25)29(3,4)33-21-37/h9-10,12-15,18-19H,11,16-17H2,1-8H3,(H,34,38)(H,35,39).

What are the key properties of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate?

3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 564.68 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 88854435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).