8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide

C44H54F6N6O4S2 — CID 160590072

About 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide

8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide (PubChem CID 160590072) has the molecular formula C44H54F6N6O4S2 and a molecular weight of 909.08 g/mol. Its IUPAC name is 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide.

Molecular Properties

• Compound Name: 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
• PubChem CID: 160590072
• Molecular Formula: C44H54F6N6O4S2
• Molecular Weight: 909.08 g/mol
• Exact Mass: 908.36
• IUPAC Name: 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(N)=N/[H])c3SCCN)c2)c1SCCN
• InChI: InChI=1S/C44H54F6N6O4S2/c45-43(46,47)33-19-29(23-35(57)10-3-1-5-12-39(53)54)41(61-16-14-51)31(21-33)25-37(59)27-8-7-9-28(18-27)38(60)26-32-22-34(44(48,49)50)20-30(42(32)62-17-15-52)24-36(58)11-4-2-6-13-40(55)56/h7-9,18-22H,1-6,10-17,23-26,51-52H2,(H3,53,54)(H3,55,56)
• InChIKey: GJCUQPRRHIPJEI-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 220.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.08
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

The IUPAC name of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide (CID 160590072) is 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide.

What is the SMILES notation for 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

The canonical SMILES for 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide is [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(N)=N/[H])c3SCCN)c2)c1SCCN.

What is the InChIKey of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

The InChIKey is GJCUQPRRHIPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F6N6O4S2/c45-43(46,47)33-19-29(23-35(57)10-3-1-5-12-39(53)54)41(61-16-14-51)31(21-33)25-37(59)27-8-7-9-28(18-27)38(60)26-32-22-34(44(48,49)50)20-30(42(32)62-17-15-52)24-36(58)11-4-2-6-13-40(55)56/h7-9,18-22H,1-6,10-17,23-26,51-52H2,(H3,53,54)(H3,55,56).

What are the key properties of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?

8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide has a molecular weight of 909.08 g/mol, XLogP of 8.67, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide is sourced from PubChem (CID 160590072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).