[(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate

C43H44N4O4 — CID 163719171

About [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate

[(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate (PubChem CID 163719171) has the molecular formula C43H44N4O4 and a molecular weight of 680.85 g/mol. Its IUPAC name is [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate
• PubChem CID: 163719171
• Molecular Formula: C43H44N4O4
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.34
• IUPAC Name: [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate
• SMILES: [C-]#[N+]c1cc(CN2CC[C@@H](OC=O)C2)cc2nc(-c3cccc(-c4cccc(/C=C/c5cc(C)c(CN6CC[C@@H](O)C6)cc5C)c4C)c3C)oc12
• InChI: InChI=1S/C43H44N4O4/c1-27-19-34(23-47-16-14-35(49)24-47)28(2)18-33(27)13-12-32-8-6-9-37(29(32)3)38-10-7-11-39(30(38)4)43-45-41-21-31(20-40(44-5)42(41)51-43)22-46-17-15-36(25-46)50-26-48/h6-13,18-21,26,35-36,49H,14-17,22-25H2,1-4H3/b13-12+/t35-,36-/m1/s1
• InChIKey: KQAAKESBDHAVKS-OWSAJADESA-N
• XLogP: 8.43
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate?

The IUPAC name of [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate (CID 163719171) is [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate.

What is the SMILES notation for [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate?

The canonical SMILES for [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate is [C-]#[N+]c1cc(CN2CC[C@@H](OC=O)C2)cc2nc(-c3cccc(-c4cccc(/C=C/c5cc(C)c(CN6CC[C@@H](O)C6)cc5C)c4C)c3C)oc12.

What is the InChIKey of [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate?

The InChIKey is KQAAKESBDHAVKS-OWSAJADESA-N. The full InChI is InChI=1S/C43H44N4O4/c1-27-19-34(23-47-16-14-35(49)24-47)28(2)18-33(27)13-12-32-8-6-9-37(29(32)3)38-10-7-11-39(30(38)4)43-45-41-21-31(20-40(44-5)42(41)51-43)22-46-17-15-36(25-46)50-26-48/h6-13,18-21,26,35-36,49H,14-17,22-25H2,1-4H3/b13-12+/t35-,36-/m1/s1.

What are the key properties of [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate?

[(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate has a molecular weight of 680.85 g/mol, XLogP of 8.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2,5-dimethylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 163719171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).