N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide

C50H64F6N8O6S2 — CID 160590074

About N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide

N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide (PubChem CID 160590074) has the molecular formula C50H64F6N8O6S2 and a molecular weight of 1051.23 g/mol. Its IUPAC name is N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide
• PubChem CID: 160590074
• Molecular Formula: C50H64F6N8O6S2
• Molecular Weight: 1051.23 g/mol
• Exact Mass: 1050.43
• IUPAC Name: N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide
• 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])c3SCCNC(=O)CNC)c2)c1SCCNC(=O)CNC
• InChI: InChI=1S/C50H64F6N8O6S2/c1-61-29-45(69)63-16-18-71-47-33(25-39(65)12-5-3-7-14-43(57)58)21-37(49(51,52)53)23-35(47)27-41(67)31-10-9-11-32(20-31)42(68)28-36-24-38(50(54,55)56)22-34(26-40(66)13-6-4-8-15-44(59)60)48(36)72-19-17-64-46(70)30-62-2/h9-11,20-24,61-62H,3-8,12-19,25-30H2,1-2H3,(H3,57,58)(H3,59,60)(H,63,69)(H,64,70)
• InChIKey: KCVUFLRIAMQTTK-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 250.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.23
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide?

The IUPAC name of N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide (CID 160590074) is N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide.

What is the SMILES notation for N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide?

The canonical SMILES for N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide 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])c3SCCNC(=O)CNC)c2)c1SCCNC(=O)CNC.

What is the InChIKey of N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide?

The InChIKey is KCVUFLRIAMQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64F6N8O6S2/c1-61-29-45(69)63-16-18-71-47-33(25-39(65)12-5-3-7-14-43(57)58)21-37(49(51,52)53)23-35(47)27-41(67)31-10-9-11-32(20-31)42(68)28-36-24-38(50(54,55)56)22-34(26-40(66)13-6-4-8-15-44(59)60)48(36)72-19-17-64-46(70)30-62-2/h9-11,20-24,61-62H,3-8,12-19,25-30H2,1-2H3,(H3,57,58)(H3,59,60)(H,63,69)(H,64,70).

What are the key properties of N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide?

N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide has a molecular weight of 1051.23 g/mol, XLogP of 7.43, 34 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 160590074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).