(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

C55H54Cl2N2O8 — CID 160771545

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.CC(C)Oc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C28H28ClNO4.C27H26ClNO4/c1-18(2)17-34-26-10-6-4-7-21(26)19-11-13-20(14-12-19)27(31)30-24(15-16-25(30)28(32)33)22-8-3-5-9-23(22)29;1-17(2)33-25-10-6-4-7-20(25)18-11-13-19(14-12-18)26(30)29-23(15-16-24(29)27(31)32)21-8-3-5-9-22(21)28/h3-14,18,24-25H,15-17H2,1-2H3,(H,32,33);3-14,17,23-24H,15-16H2,1-2H3,(H,31,32)/t24-,25+;23-,24+/m11/s1
InChIKeyRZJPHSQDWUNSHO-LVOFTJBWSA-N
MW941.95 g/mol
LogP12.70
Rot. Bonds13

About (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 160771545) has the molecular formula C55H54Cl2N2O8 and a molecular weight of 941.95 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID160771545
Molecular FormulaC55H54Cl2N2O8
Molecular Weight941.95 g/mol
Exact Mass940.33
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.CC(C)Oc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C28H28ClNO4.C27H26ClNO4/c1-18(2)17-34-26-10-6-4-7-21(26)19-11-13-20(14-12-19)27(31)30-24(15-16-25(30)28(32)33)22-8-3-5-9-23(22)29;1-17(2)33-25-10-6-4-7-20(25)18-11-13-19(14-12-18)26(30)29-23(15-16-24(29)27(31)32)21-8-3-5-9-22(21)28/h3-14,18,24-25H,15-17H2,1-2H3,(H,32,33);3-14,17,23-24H,15-16H2,1-2H3,(H,31,32)/t24-,25+;23-,24+/m11/s1
InChIKeyRZJPHSQDWUNSHO-LVOFTJBWSA-N
XLogP12.70
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.95
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)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-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 160771545) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.CC(C)Oc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RZJPHSQDWUNSHO-LVOFTJBWSA-N. The full InChI is InChI=1S/C28H28ClNO4.C27H26ClNO4/c1-18(2)17-34-26-10-6-4-7-21(26)19-11-13-20(14-12-19)27(31)30-24(15-16-25(30)28(32)33)22-8-3-5-9-23(22)29;1-17(2)33-25-10-6-4-7-20(25)18-11-13-19(14-12-18)26(30)29-23(15-16-24(29)27(31)32)21-8-3-5-9-22(21)28/h3-14,18,24-25H,15-17H2,1-2H3,(H,32,33);3-14,17,23-24H,15-16H2,1-2H3,(H,31,32)/t24-,25+;23-,24+/m11/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 941.95 g/mol, XLogP of 12.70, 13 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-[4-[2-(2-methylpropoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-yloxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160771545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).