(3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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

C42H42F3N3O5 — CID 155308630

IUPAC(3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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)ccc5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@H](O)C1
InChIInChI=1S/C42H42F3N3O5/c1-25-28(11-12-29-20-39(52-3)31(19-36(29)42(43,44)45)23-48-17-15-32(49)24-48)6-4-7-33(25)34-8-5-9-35(26(34)2)40-46-37-18-27(10-13-38(37)53-40)21-47-16-14-30(22-47)41(50)51/h4-13,18-20,30,32,49H,14-17,21-24H2,1-3H3,(H,50,51)/b12-11+/t30-,32-/m0/s1
InChIKeyVGDRUGKFAYLWKQ-OJKPCGJLSA-N
MW725.81 g/mol
LogP8.45
Rot. Bonds10

About (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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

(3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 155308630) has the molecular formula C42H42F3N3O5 and a molecular weight of 725.81 g/mol. Its IUPAC name is (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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(3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 CID155308630
Molecular FormulaC42H42F3N3O5
Molecular Weight725.81 g/mol
Exact Mass725.31
IUPAC Name(3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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)ccc5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@H](O)C1
InChIInChI=1S/C42H42F3N3O5/c1-25-28(11-12-29-20-39(52-3)31(19-36(29)42(43,44)45)23-48-17-15-32(49)24-48)6-4-7-33(25)34-8-5-9-35(26(34)2)40-46-37-18-27(10-13-38(37)53-40)21-47-16-14-30(22-47)41(50)51/h4-13,18-20,30,32,49H,14-17,21-24H2,1-3H3,(H,50,51)/b12-11+/t30-,32-/m0/s1
InChIKeyVGDRUGKFAYLWKQ-OJKPCGJLSA-N
XLogP8.45
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.81
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 155308630) is (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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)ccc5o4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 VGDRUGKFAYLWKQ-OJKPCGJLSA-N. The full InChI is InChI=1S/C42H42F3N3O5/c1-25-28(11-12-29-20-39(52-3)31(19-36(29)42(43,44)45)23-48-17-15-32(49)24-48)6-4-7-33(25)34-8-5-9-35(26(34)2)40-46-37-18-27(10-13-38(37)53-40)21-47-16-14-30(22-47)41(50)51/h4-13,18-20,30,32,49H,14-17,21-24H2,1-3H3,(H,50,51)/b12-11+/t30-,32-/m0/s1.
What are the key properties of (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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?
(3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 725.81 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-[3-[3-[(E)-2-[4-[[(3S)-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 155308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).