(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid

C34H43FN2O4Si — CID 70655801

IUPAC(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(Cc1ccccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)O)cc1
InChIInChI=1S/C34H43FN2O4Si/c1-34(2,3)42(5,6)41-31(25-12-8-7-9-13-25)30-21-20-28(37(30)33(39)40)22-24-16-18-26(19-17-24)32(38)36(4)23-27-14-10-11-15-29(27)35/h7-19,28,30-31H,20-23H2,1-6H3,(H,39,40)/t28-,30+,31+/m0/s1
InChIKeyNQIXJUKXURSAIY-FAOMPSFFSA-N
MW590.81 g/mol
LogP7.91
Rot. Bonds9

About (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 70655801) has the molecular formula C34H43FN2O4Si and a molecular weight of 590.81 g/mol. Its IUPAC name is (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID70655801
Molecular FormulaC34H43FN2O4Si
Molecular Weight590.81 g/mol
Exact Mass590.30
IUPAC Name(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(Cc1ccccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)O)cc1
InChIInChI=1S/C34H43FN2O4Si/c1-34(2,3)42(5,6)41-31(25-12-8-7-9-13-25)30-21-20-28(37(30)33(39)40)22-24-16-18-26(19-17-24)32(38)36(4)23-27-14-10-11-15-29(27)35/h7-19,28,30-31H,20-23H2,1-6H3,(H,39,40)/t28-,30+,31+/m0/s1
InChIKeyNQIXJUKXURSAIY-FAOMPSFFSA-N
XLogP7.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid (CID 70655801) is (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid is CN(Cc1ccccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)O)cc1.
What is the InChIKey of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NQIXJUKXURSAIY-FAOMPSFFSA-N. The full InChI is InChI=1S/C34H43FN2O4Si/c1-34(2,3)42(5,6)41-31(25-12-8-7-9-13-25)30-21-20-28(37(30)33(39)40)22-24-16-18-26(19-17-24)32(38)36(4)23-27-14-10-11-15-29(27)35/h7-19,28,30-31H,20-23H2,1-6H3,(H,39,40)/t28-,30+,31+/m0/s1.
What are the key properties of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 590.81 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(2-fluorophenyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70655801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).