(2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C26H25Cl2N3O3S — CID 67256651

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C26H25Cl2N3O3S/c27-18-7-5-16(6-8-18)21-15-35-26(29-21)30-13-11-17(12-14-30)24(32)31-22(9-10-23(31)25(33)34)19-3-1-2-4-20(19)28/h1-8,15,17,22-23H,9-14H2,(H,33,34)/t22-,23+/m1/s1
InChIKeyJEZADUCVJMZMQG-PKTZIBPZSA-N
MW530.48 g/mol
LogP6.15
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67256651) has the molecular formula C26H25Cl2N3O3S and a molecular weight of 530.48 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67256651
Molecular FormulaC26H25Cl2N3O3S
Molecular Weight530.48 g/mol
Exact Mass529.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C26H25Cl2N3O3S/c27-18-7-5-16(6-8-18)21-15-35-26(29-21)30-13-11-17(12-14-30)24(32)31-22(9-10-23(31)25(33)34)19-3-1-2-4-20(19)28/h1-8,15,17,22-23H,9-14H2,(H,33,34)/t22-,23+/m1/s1
InChIKeyJEZADUCVJMZMQG-PKTZIBPZSA-N
XLogP6.15
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 67256651) is (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JEZADUCVJMZMQG-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3S/c27-18-7-5-16(6-8-18)21-15-35-26(29-21)30-13-11-17(12-14-30)24(32)31-22(9-10-23(31)25(33)34)19-3-1-2-4-20(19)28/h1-8,15,17,22-23H,9-14H2,(H,33,34)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 530.48 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).