2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine

C36H50N8O2S2 — CID 158450561

About 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine

2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine (PubChem CID 158450561) has the molecular formula C36H50N8O2S2 and a molecular weight of 690.98 g/mol. Its IUPAC name is 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine
• PubChem CID: 158450561
• Molecular Formula: C36H50N8O2S2
• Molecular Weight: 690.98 g/mol
• Exact Mass: 690.35
• IUPAC Name: 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine
• SMILES: CC(C)(C)c1cc(N)c(SCCN=C(N)N)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN=C(N)N)c2)c1
• InChI: InChI=1S/C36H50N8O2S2/c1-35(2,3)25-15-23(31(27(37)19-25)47-12-10-43-33(39)40)17-29(45)21-8-7-9-22(14-21)30(46)18-24-16-26(36(4,5)6)20-28(38)32(24)48-13-11-44-34(41)42/h7-9,14-16,19-20H,10-13,17-18,37-38H2,1-6H3,(H4,39,40,43)(H4,41,42,44)
• InChIKey: KWAZEMJSUZDSGF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 214.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine?

The IUPAC name of 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine (CID 158450561) is 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine.

What is the SMILES notation for 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine?

The canonical SMILES for 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine is CC(C)(C)c1cc(N)c(SCCN=C(N)N)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN=C(N)N)c2)c1.

What is the InChIKey of 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine?

The InChIKey is KWAZEMJSUZDSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O2S2/c1-35(2,3)25-15-23(31(27(37)19-25)47-12-10-43-33(39)40)17-29(45)21-8-7-9-22(14-21)30(46)18-24-16-26(36(4,5)6)20-28(38)32(24)48-13-11-44-34(41)42/h7-9,14-16,19-20H,10-13,17-18,37-38H2,1-6H3,(H4,39,40,43)(H4,41,42,44).

What are the key properties of 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine?

2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine has a molecular weight of 690.98 g/mol, XLogP of 5.03, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethyl]guanidine is sourced from PubChem (CID 158450561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).