(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide

C43H87N7O2 — CID 156756243

About (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide

(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide (PubChem CID 156756243) has the molecular formula C43H87N7O2 and a molecular weight of 734.22 g/mol. Its IUPAC name is (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
• PubChem CID: 156756243
• Molecular Formula: C43H87N7O2
• Molecular Weight: 734.22 g/mol
• Exact Mass: 733.69
• IUPAC Name: (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@@H](N)C(N)C(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(46)39(45)41(51)38(44)34-33-35-49-43(47)48/h17,19,38-40H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49)/b19-17-/t38-,39?,40-/m0/s1
• InChIKey: OEMCZAYGMXQWMX-WBOTZQPKSA-N
• XLogP: 8.94
• TPSA: 179.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.22
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?

The IUPAC name of (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide (CID 156756243) is (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide.

What is the SMILES notation for (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?

The canonical SMILES for (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@@H](N)C(N)C(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?

The InChIKey is OEMCZAYGMXQWMX-WBOTZQPKSA-N. The full InChI is InChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(46)39(45)41(51)38(44)34-33-35-49-43(47)48/h17,19,38-40H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49)/b19-17-/t38-,39?,40-/m0/s1.

What are the key properties of (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?

(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide has a molecular weight of 734.22 g/mol, XLogP of 8.94, 39 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide is sourced from PubChem (CID 156756243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).