4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate

C28H44N4O7S2 — CID 117068293

About 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate

4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 117068293) has the molecular formula C28H44N4O7S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
• PubChem CID: 117068293
• Molecular Formula: C28H44N4O7S2
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.27
• IUPAC Name: 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
• SMILES: CCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C21H36N4O4S.C7H8O3S/c1-3-4-5-6-7-8-16-29-20(26)19(10-9-15-24-21(22)23)25-30(27,28)18-13-11-17(2)12-14-18;1-6-2-4-7(5-3-6)11(8,9)10/h11-14,19,25H,3-10,15-16H2,1-2H3,(H4,22,23,24);2-5H,1H3,(H,8,9,10)/t19-;/m0./s1
• InChIKey: CAILLGOGHAKALV-FYZYNONXSA-N
• XLogP: 3.84
• TPSA: 191.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate?

The IUPAC name of 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 117068293) is 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate.

What is the SMILES notation for 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate?

The canonical SMILES for 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate is CCCCCCCCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate?

The InChIKey is CAILLGOGHAKALV-FYZYNONXSA-N. The full InChI is InChI=1S/C21H36N4O4S.C7H8O3S/c1-3-4-5-6-7-8-16-29-20(26)19(10-9-15-24-21(22)23)25-30(27,28)18-13-11-17(2)12-14-18;1-6-2-4-7(5-3-6)11(8,9)10/h11-14,19,25H,3-10,15-16H2,1-2H3,(H4,22,23,24);2-5H,1H3,(H,8,9,10)/t19-;/m0./s1.

What are the key properties of 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate?

4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 612.82 g/mol, XLogP of 3.84, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 117068293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).