2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone

C34H46N4O2S2 — CID 158292923

About 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone

2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone (PubChem CID 158292923) has the molecular formula C34H46N4O2S2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone
• PubChem CID: 158292923
• Molecular Formula: C34H46N4O2S2
• Molecular Weight: 606.90 g/mol
• Exact Mass: 606.31
• IUPAC Name: 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone
• SMILES: CC(C)(C)c1cc(N)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1
• InChI: InChI=1S/C34H46N4O2S2/c1-33(2,3)25-15-23(31(27(37)19-25)41-12-10-35)17-29(39)21-8-7-9-22(14-21)30(40)18-24-16-26(34(4,5)6)20-28(38)32(24)42-13-11-36/h7-9,14-16,19-20H,10-13,17-18,35-38H2,1-6H3
• InChIKey: XFZQFFLYGWJKJJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 138.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.90
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone?

The IUPAC name of 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone (CID 158292923) is 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone.

What is the SMILES notation for 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone?

The canonical SMILES for 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone is CC(C)(C)c1cc(N)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1.

What is the InChIKey of 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone?

The InChIKey is XFZQFFLYGWJKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O2S2/c1-33(2,3)25-15-23(31(27(37)19-25)41-12-10-35)17-29(39)21-8-7-9-22(14-21)30(40)18-24-16-26(34(4,5)6)20-28(38)32(24)42-13-11-36/h7-9,14-16,19-20H,10-13,17-18,35-38H2,1-6H3.

What are the key properties of 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone?

2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone has a molecular weight of 606.90 g/mol, XLogP of 6.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]ethanone is sourced from PubChem (CID 158292923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).