(2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide

C22H26F6N8O4S3 — CID 134302309

About (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide

(2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 134302309) has the molecular formula C22H26F6N8O4S3 and a molecular weight of 676.69 g/mol. Its IUPAC name is (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide
• PubChem CID: 134302309
• Molecular Formula: C22H26F6N8O4S3
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.11
• IUPAC Name: (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(O)C(F)(F)F)s2)s1)[C@@H]1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C22H26F6N8O4S3/c23-21(24,25)17(39)35-7-1-3-11(35)15(37)29-19-33-31-13(42-19)5-9-41-10-6-14-32-34-20(43-14)30-16(38)12-4-2-8-36(12)18(40)22(26,27)28/h11-12,17,39H,1-10H2,(H,29,33,37)(H,30,34,38)/t11-,12-,17?/m0/s1
• InChIKey: NLJPKRCXSYKPFM-FAGLKTCQSA-N
• XLogP: 2.68
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide (CID 134302309) is (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide is O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(O)C(F)(F)F)s2)s1)[C@@H]1CCCN1C(=O)C(F)(F)F.

What is the InChIKey of (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide?

The InChIKey is NLJPKRCXSYKPFM-FAGLKTCQSA-N. The full InChI is InChI=1S/C22H26F6N8O4S3/c23-21(24,25)17(39)35-7-1-3-11(35)15(37)29-19-33-31-13(42-19)5-9-41-10-6-14-32-34-20(43-14)30-16(38)12-4-2-8-36(12)18(40)22(26,27)28/h11-12,17,39H,1-10H2,(H,29,33,37)(H,30,34,38)/t11-,12-,17?/m0/s1.

What are the key properties of (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide?

(2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 676.69 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134302309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).