2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide

C56H49FN12O3S6 — CID 123145041

About 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide

2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide (PubChem CID 123145041) has the molecular formula C56H49FN12O3S6 and a molecular weight of 1149.49 g/mol. Its IUPAC name is 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide
• PubChem CID: 123145041
• Molecular Formula: C56H49FN12O3S6
• Molecular Weight: 1149.49 g/mol
• Exact Mass: 1148.24
• IUPAC Name: 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide
• SMILES: CCCn1c(SCC(=O)Nc2ccc(-c3ccc(-c4nnc(SC(F)C(=O)Nc5ccccc5)n4C(C)c4ccccc4)s3)cc2)nnc1-c1ccc(-c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)cc2)s1
• InChI: InChI=1S/C56H49FN12O3S6/c1-3-30-67-50(45-28-26-42(76-45)36-16-20-40(21-17-36)59-48(71)33-75-55-65-62-51(44-15-10-31-73-44)69(55)41-24-25-41)61-64-54(67)74-32-47(70)58-39-22-18-37(19-23-39)43-27-29-46(77-43)52-63-66-56(68(52)34(2)35-11-6-4-7-12-35)78-49(57)53(72)60-38-13-8-5-9-14-38/h4-23,26-29,31,34,41,49H,3,24-25,30,32-33H2,1-2H3,(H,58,70)(H,59,71)(H,60,72)
• InChIKey: AURHEPLZPNRTPL-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 179.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.49
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide?

The IUPAC name of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide (CID 123145041) is 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide.

What is the SMILES notation for 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide?

The canonical SMILES for 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide is CCCn1c(SCC(=O)Nc2ccc(-c3ccc(-c4nnc(SC(F)C(=O)Nc5ccccc5)n4C(C)c4ccccc4)s3)cc2)nnc1-c1ccc(-c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)cc2)s1.

What is the InChIKey of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide?

The InChIKey is AURHEPLZPNRTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49FN12O3S6/c1-3-30-67-50(45-28-26-42(76-45)36-16-20-40(21-17-36)59-48(71)33-75-55-65-62-51(44-15-10-31-73-44)69(55)41-24-25-41)61-64-54(67)74-32-47(70)58-39-22-18-37(19-23-39)43-27-29-46(77-43)52-63-66-56(68(52)34(2)35-11-6-4-7-12-35)78-49(57)53(72)60-38-13-8-5-9-14-38/h4-23,26-29,31,34,41,49H,3,24-25,30,32-33H2,1-2H3,(H,58,70)(H,59,71)(H,60,72).

What are the key properties of 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide?

2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide has a molecular weight of 1149.49 g/mol, XLogP of 13.82, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[4-[[2-[[5-[5-[4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-fluoro-N-phenylacetamide is sourced from PubChem (CID 123145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).