(2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid

C53H60Cl2N6O6S2 — CID 123369482

About (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 123369482) has the molecular formula C53H60Cl2N6O6S2 and a molecular weight of 1012.14 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 123369482
• Molecular Formula: C53H60Cl2N6O6S2
• Molecular Weight: 1012.14 g/mol
• Exact Mass: 1010.34
• IUPAC Name: (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid
• SMILES: CCc1c(CCN2CCCC(C(=O)O[C@@H]3C[C@@H](C(=O)O)N(CCc4cccc(-c5nsc(-c6ccc(OC(C)C)c(Cl)c6)n5)c4CC)C3)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
• InChI: InChI=1S/C53H60Cl2N6O6S2/c1-7-39-33(12-9-15-41(39)48-56-50(68-58-48)35-17-19-46(43(54)26-35)65-31(3)4)21-24-60-23-11-14-37(29-60)53(64)67-38-28-45(52(62)63)61(30-38)25-22-34-13-10-16-42(40(34)8-2)49-57-51(69-59-49)36-18-20-47(44(55)27-36)66-32(5)6/h9-10,12-13,15-20,26-27,31-32,37-38,45H,7-8,11,14,21-25,28-30H2,1-6H3,(H,62,63)/t37?,38-,45+/m1/s1
• InChIKey: KSPYYWBQNPSAMB-UTYXWWMKSA-N
• XLogP: 11.63
• TPSA: 140.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.14
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid (CID 123369482) is (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid is CCc1c(CCN2CCCC(C(=O)O[C@@H]3C[C@@H](C(=O)O)N(CCc4cccc(-c5nsc(-c6ccc(OC(C)C)c(Cl)c6)n5)c4CC)C3)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.

What is the InChIKey of (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is KSPYYWBQNPSAMB-UTYXWWMKSA-N. The full InChI is InChI=1S/C53H60Cl2N6O6S2/c1-7-39-33(12-9-15-41(39)48-56-50(68-58-48)35-17-19-46(43(54)26-35)65-31(3)4)21-24-60-23-11-14-37(29-60)53(64)67-38-28-45(52(62)63)61(30-38)25-22-34-13-10-16-42(40(34)8-2)49-57-51(69-59-49)36-18-20-47(44(55)27-36)66-32(5)6/h9-10,12-13,15-20,26-27,31-32,37-38,45H,7-8,11,14,21-25,28-30H2,1-6H3,(H,62,63)/t37?,38-,45+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 1012.14 g/mol, XLogP of 11.63, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-4-[1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]piperidine-3-carbonyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123369482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).