4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide

C38H52N6O2S2 — CID 158856823

About 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide

4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide (PubChem CID 158856823) has the molecular formula C38H52N6O2S2 and a molecular weight of 689.01 g/mol. Its IUPAC name is 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide.

Molecular Properties

• Compound Name: 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide
• PubChem CID: 158856823
• Molecular Formula: C38H52N6O2S2
• Molecular Weight: 689.01 g/mol
• Exact Mass: 688.36
• IUPAC Name: 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide
• SMILES: [H]/N=C(\N)CCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCC/C(N)=N/[H])c1
• InChI: InChI=1S/C38H52N6O2S2/c1-37(2,3)27-17-25(35(29(39)21-27)47-14-8-12-33(41)42)19-31(45)23-10-7-11-24(16-23)32(46)20-26-18-28(38(4,5)6)22-30(40)36(26)48-15-9-13-34(43)44/h7,10-11,16-18,21-22H,8-9,12-15,19-20,39-40H2,1-6H3,(H3,41,42)(H3,43,44)
• InChIKey: ZESVYQRUPIVLDB-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.01
LogP ≤ 5	7.91
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 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide?

The IUPAC name of 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide (CID 158856823) is 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide.

What is the SMILES notation for 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide?

The canonical SMILES for 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide is [H]/N=C(\N)CCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCC/C(N)=N/[H])c1.

What is the InChIKey of 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide?

The InChIKey is ZESVYQRUPIVLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O2S2/c1-37(2,3)27-17-25(35(29(39)21-27)47-14-8-12-33(41)42)19-31(45)23-10-7-11-24(16-23)32(46)20-26-18-28(38(4,5)6)22-30(40)36(26)48-15-9-13-34(43)44/h7,10-11,16-18,21-22H,8-9,12-15,19-20,39-40H2,1-6H3,(H3,41,42)(H3,43,44).

What are the key properties of 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide?

4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide has a molecular weight of 689.01 g/mol, XLogP of 7.91, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-6-[2-[3-[2-[3-amino-2-(4-amino-4-iminobutyl)sulfanyl-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylbutanimidamide is sourced from PubChem (CID 158856823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).