(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid

C58H51Cl2FN2O8 — CID 160510299

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OCCC(c2ccccc2)c2ccccc2)cc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)c1.O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C34H32ClNO5.C24H19ClFNO3/c1-40-26-20-25(33(37)36-31(16-17-32(36)34(38)39)29-14-8-9-15-30(29)35)21-27(22-26)41-19-18-28(23-10-4-2-5-11-23)24-12-6-3-7-13-24;25-20-7-2-1-6-19(20)21-12-13-22(24(29)30)27(21)23(28)16-10-8-15(9-11-16)17-4-3-5-18(26)14-17/h2-15,20-22,28,31-32H,16-19H2,1H3,(H,38,39);1-11,14,21-22H,12-13H2,(H,29,30)/t31-,32+;21-,22+/m11/s1
InChIKeyQSYOWQAIWLFZMI-JDKHTFAZSA-N
MW993.96 g/mol
LogP12.96
Rot. Bonds14

About (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 160510299) has the molecular formula C58H51Cl2FN2O8 and a molecular weight of 993.96 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID160510299
Molecular FormulaC58H51Cl2FN2O8
Molecular Weight993.96 g/mol
Exact Mass992.30
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OCCC(c2ccccc2)c2ccccc2)cc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)c1.O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C34H32ClNO5.C24H19ClFNO3/c1-40-26-20-25(33(37)36-31(16-17-32(36)34(38)39)29-14-8-9-15-30(29)35)21-27(22-26)41-19-18-28(23-10-4-2-5-11-23)24-12-6-3-7-13-24;25-20-7-2-1-6-19(20)21-12-13-22(24(29)30)27(21)23(28)16-10-8-15(9-11-16)17-4-3-5-18(26)14-17/h2-15,20-22,28,31-32H,16-19H2,1H3,(H,38,39);1-11,14,21-22H,12-13H2,(H,29,30)/t31-,32+;21-,22+/m11/s1
InChIKeyQSYOWQAIWLFZMI-JDKHTFAZSA-N
XLogP12.96
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.96
LogP ≤ 512.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 160510299) is (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1cc(OCCC(c2ccccc2)c2ccccc2)cc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)c1.O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QSYOWQAIWLFZMI-JDKHTFAZSA-N. The full InChI is InChI=1S/C34H32ClNO5.C24H19ClFNO3/c1-40-26-20-25(33(37)36-31(16-17-32(36)34(38)39)29-14-8-9-15-30(29)35)21-27(22-26)41-19-18-28(23-10-4-2-5-11-23)24-12-6-3-7-13-24;25-20-7-2-1-6-19(20)21-12-13-22(24(29)30)27(21)23(28)16-10-8-15(9-11-16)17-4-3-5-18(26)14-17/h2-15,20-22,28,31-32H,16-19H2,1H3,(H,38,39);1-11,14,21-22H,12-13H2,(H,29,30)/t31-,32+;21-,22+/m11/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 993.96 g/mol, XLogP of 12.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160510299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).