4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide

C41H51F6N9O4S2 — CID 58359439

About 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide

4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58359439) has the molecular formula C41H51F6N9O4S2 and a molecular weight of 912.04 g/mol. Its IUPAC name is 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58359439
• Molecular Formula: C41H51F6N9O4S2
• Molecular Weight: 912.04 g/mol
• Exact Mass: 911.34
• IUPAC Name: 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)c1SCCN
• InChI: InChI=1S/C41H51F6N9O4S2/c42-40(43,44)28-18-26(20-30(57)6-2-1-3-7-34(50)51)36(61-16-13-48)27(19-28)21-33(58)24-9-11-25(12-10-24)38(60)56-32-23-29(41(45,46)47)22-31(37(32)62-17-14-49)55-35(59)8-4-5-15-54-39(52)53/h9-12,18-19,22-23H,1-8,13-17,20-21,48-49H2,(H3,50,51)(H,55,59)(H,56,60)(H4,52,53,54)
• InChIKey: JWPAPCJTSIFAFQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 258.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.04
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	8
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 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide (CID 58359439) is 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide is [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)c1SCCN.

What is the InChIKey of 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JWPAPCJTSIFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F6N9O4S2/c42-40(43,44)28-18-26(20-30(57)6-2-1-3-7-34(50)51)36(61-16-13-48)27(19-28)21-33(58)24-9-11-25(12-10-24)38(60)56-32-23-29(41(45,46)47)22-31(37(32)62-17-14-49)55-35(59)8-4-5-15-54-39(52)53/h9-12,18-19,22-23H,1-8,13-17,20-21,48-49H2,(H3,50,51)(H,55,59)(H,56,60)(H4,52,53,54).

What are the key properties of 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide?

4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 912.04 g/mol, XLogP of 6.88, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58359439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).