3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid

C51H68N6O13 — CID 58947069

About 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid

3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid (PubChem CID 58947069) has the molecular formula C51H68N6O13 and a molecular weight of 973.13 g/mol. Its IUPAC name is 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid
• PubChem CID: 58947069
• Molecular Formula: C51H68N6O13
• Molecular Weight: 973.13 g/mol
• Exact Mass: 972.48
• IUPAC Name: 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid
• SMILES: CC(COC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=O)c1)(COC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOCCOC(=O)NC(C)(C)c2cccc(C(C)(C)N=C=O)c2)c1)C(=O)O
• InChI: InChI=1S/C51H68N6O13/c1-45(2,52-32-58)34-17-14-19-36(27-34)47(5,6)54-41(62)67-25-23-66-24-26-68-42(63)55-48(7,8)38-21-16-22-39(29-38)50(11,12)57-44(65)70-31-51(13,40(60)61)30-69-43(64)56-49(9,10)37-20-15-18-35(28-37)46(3,4)53-33-59/h14-22,27-29H,23-26,30-31H2,1-13H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,60,61)
• InChIKey: VZYYAAVZGCKLED-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 258.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.13
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid (CID 58947069) is 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid is CC(COC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=O)c1)(COC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCOCCOC(=O)NC(C)(C)c2cccc(C(C)(C)N=C=O)c2)c1)C(=O)O.

What is the InChIKey of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid?

The InChIKey is VZYYAAVZGCKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N6O13/c1-45(2,52-32-58)34-17-14-19-36(27-34)47(5,6)54-41(62)67-25-23-66-24-26-68-42(63)55-48(7,8)38-21-16-22-39(29-38)50(11,12)57-44(65)70-31-51(13,40(60)61)30-69-43(64)56-49(9,10)37-20-15-18-35(28-37)46(3,4)53-33-59/h14-22,27-29H,23-26,30-31H2,1-13H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,60,61).

What are the key properties of 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid?

3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid has a molecular weight of 973.13 g/mol, XLogP of 8.18, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]-2-[2-[3-[2-[2-[2-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]ethoxy]ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxymethyl]-2-methylpropanoic acid is sourced from PubChem (CID 58947069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).