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

C48H60F6N8O6S2 — CID 160590073

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

2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide (PubChem CID 160590073) has the molecular formula C48H60F6N8O6S2 and a molecular weight of 1023.18 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
• PubChem CID: 160590073
• Molecular Formula: C48H60F6N8O6S2
• Molecular Weight: 1023.18 g/mol
• Exact Mass: 1022.40
• IUPAC Name: 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]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)CN)c2)c1SCCNC(=O)CN
• InChI: InChI=1S/C48H60F6N8O6S2/c49-47(50,51)35-19-31(23-37(63)10-3-1-5-12-41(57)58)45(69-16-14-61-43(67)27-55)33(21-35)25-39(65)29-8-7-9-30(18-29)40(66)26-34-22-36(48(52,53)54)20-32(46(34)70-17-15-62-44(68)28-56)24-38(64)11-4-2-6-13-42(59)60/h7-9,18-22H,1-6,10-17,23-28,55-56H2,(H3,57,58)(H3,59,60)(H,61,67)(H,62,68)
• InChIKey: LHNMRGUXCRSDMH-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 278.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.18
LogP ≤ 5	6.91
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 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide?

The IUPAC name of 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide (CID 160590073) is 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide.

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

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

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

The InChIKey is LHNMRGUXCRSDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60F6N8O6S2/c49-47(50,51)35-19-31(23-37(63)10-3-1-5-12-41(57)58)45(69-16-14-61-43(67)27-55)33(21-35)25-39(65)29-8-7-9-30(18-29)40(66)26-34-22-36(48(52,53)54)20-32(46(34)70-17-15-62-44(68)28-56)24-38(64)11-4-2-6-13-42(59)60/h7-9,18-22H,1-6,10-17,23-28,55-56H2,(H3,57,58)(H3,59,60)(H,61,67)(H,62,68).

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

2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide has a molecular weight of 1023.18 g/mol, XLogP of 6.91, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide is sourced from PubChem (CID 160590073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).