(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C43H43F3N4O6 — CID 155295917

IUPAC(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C43H43F3N4O6/c1-24-27(10-11-28-19-38(55-3)30(18-36(28)43(44,45)46)22-50-15-13-31(51)23-50)6-4-7-32(24)33-8-5-9-34(25(33)2)41-48-37-17-26(16-35(40(47)52)39(37)56-41)20-49-14-12-29(21-49)42(53)54/h4-11,16-19,29,31,51H,12-15,20-23H2,1-3H3,(H2,47,52)(H,53,54)/b11-10+/t29-,31-/m1/s1
InChIKeyVCDBPSAUSRDTNE-JAALXQPISA-N
MW768.83 g/mol
LogP7.55
Rot. Bonds11

About (3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155295917) has the molecular formula C43H43F3N4O6 and a molecular weight of 768.83 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-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID155295917
Molecular FormulaC43H43F3N4O6
Molecular Weight768.83 g/mol
Exact Mass768.31
IUPAC Name(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C43H43F3N4O6/c1-24-27(10-11-28-19-38(55-3)30(18-36(28)43(44,45)46)22-50-15-13-31(51)23-50)6-4-7-32(24)33-8-5-9-34(25(33)2)41-48-37-17-26(16-35(40(47)52)39(37)56-41)20-49-14-12-29(21-49)42(53)54/h4-11,16-19,29,31,51H,12-15,20-23H2,1-3H3,(H2,47,52)(H,53,54)/b11-10+/t29-,31-/m1/s1
InChIKeyVCDBPSAUSRDTNE-JAALXQPISA-N
XLogP7.55
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.83
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 155295917) is (3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
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-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(C(N)=O)c5o4)c3C)c2C)c(C(F)(F)F)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-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VCDBPSAUSRDTNE-JAALXQPISA-N. The full InChI is InChI=1S/C43H43F3N4O6/c1-24-27(10-11-28-19-38(55-3)30(18-36(28)43(44,45)46)22-50-15-13-31(51)23-50)6-4-7-32(24)33-8-5-9-34(25(33)2)41-48-37-17-26(16-35(40(47)52)39(37)56-41)20-49-14-12-29(21-49)42(53)54/h4-11,16-19,29,31,51H,12-15,20-23H2,1-3H3,(H2,47,52)(H,53,54)/b11-10+/t29-,31-/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-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-carbamoyl-2-[3-[3-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 768.83 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155295917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).