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

C43H46N4O6 — CID 163783780

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

[(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate (PubChem CID 163783780) has the molecular formula C43H46N4O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate
• PubChem CID: 163783780
• Molecular Formula: C43H46N4O6
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.34
• IUPAC Name: [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate
• SMILES: COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](OC=O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C)cc1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C43H46N4O6/c1-26-17-32(22-47-15-13-33(49)23-47)40(51-4)20-31(26)12-11-30-7-5-8-35(27(30)2)36-9-6-10-37(28(36)3)43-45-39-19-29(18-38(42(44)50)41(39)53-43)21-46-16-14-34(24-46)52-25-48/h5-12,17-20,25,33-34,49H,13-16,21-24H2,1-4H3,(H2,44,50)/b12-11+/t33-,34-/m1/s1
• InChIKey: WUVGWYLPAXWZIL-XPENLDFNSA-N
• XLogP: 6.68
• TPSA: 131.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate (CID 163783780) is [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate.

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

The canonical SMILES for [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](OC=O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C)cc1CN1CC[C@@H](O)C1.

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

The InChIKey is WUVGWYLPAXWZIL-XPENLDFNSA-N. The full InChI is InChI=1S/C43H46N4O6/c1-26-17-32(22-47-15-13-33(49)23-47)40(51-4)20-31(26)12-11-30-7-5-8-35(27(30)2)36-9-6-10-37(28(36)3)43-45-39-19-29(18-38(42(44)50)41(39)53-43)21-46-16-14-34(24-46)52-25-48/h5-12,17-20,25,33-34,49H,13-16,21-24H2,1-4H3,(H2,44,50)/b12-11+/t33-,34-/m1/s1.

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

[(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate has a molecular weight of 714.86 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-methylphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 163783780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).