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

C46H50F6N14O6S5 — CID 123278659

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

3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123278659) has the molecular formula C46H50F6N14O6S5 and a molecular weight of 1169.32 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 123278659
• Molecular Formula: C46H50F6N14O6S5
• Molecular Weight: 1169.32 g/mol
• Exact Mass: 1168.25
• IUPAC Name: 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(O)Cc3cccc(C4CCN(C(=O)C(F)(F)F)C4C(=O)Nc4nnc(CCSCCc5nnc(NC(=O)C6CCCN6C(O)C(F)(F)F)s5)s4)c3)s2)s1
• InChI: InChI=1S/C46H50F6N14O6S5/c47-45(48,49)39(71)65-18-7-12-29(65)37(69)55-43-63-59-34(76-43)16-20-73-21-17-35-60-64-44(77-35)56-38(70)36-28(15-19-66(36)40(72)46(50,51)52)27-11-6-10-26(22-27)24-31(68)54-42-62-58-33(75-42)14-5-4-13-32-57-61-41(74-32)53-30(67)23-25-8-2-1-3-9-25/h1-3,6,8-11,22,28-29,31,36,39,68,71H,4-5,7,12-21,23-24H2,(H,54,62)(H,53,61,67)(H,55,63,69)(H,56,64,70)
• InChIKey: NYPJXFOPORKKJA-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 266.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.32
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 123278659) is 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(O)Cc3cccc(C4CCN(C(=O)C(F)(F)F)C4C(=O)Nc4nnc(CCSCCc5nnc(NC(=O)C6CCCN6C(O)C(F)(F)F)s5)s4)c3)s2)s1.

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

The InChIKey is NYPJXFOPORKKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F6N14O6S5/c47-45(48,49)39(71)65-18-7-12-29(65)37(69)55-43-63-59-34(76-43)16-20-73-21-17-35-60-64-44(77-35)56-38(70)36-28(15-19-66(36)40(72)46(50,51)52)27-11-6-10-26(22-27)24-31(68)54-42-62-58-33(75-42)14-5-4-13-32-57-61-41(74-32)53-30(67)23-25-8-2-1-3-9-25/h1-3,6,8-11,22,28-29,31,36,39,68,71H,4-5,7,12-21,23-24H2,(H,54,62)(H,53,61,67)(H,55,63,69)(H,56,64,70).

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

3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1169.32 g/mol, XLogP of 6.50, 24 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-hydroxy-2-[[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]-1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123278659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).