(5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide

C35H73N7O2 — CID 87108684

About (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide

(5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide (PubChem CID 87108684) has the molecular formula C35H73N7O2 and a molecular weight of 624.02 g/mol. Its IUPAC name is (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide.

Molecular Properties

• Compound Name: (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide
• PubChem CID: 87108684
• Molecular Formula: C35H73N7O2
• Molecular Weight: 624.02 g/mol
• Exact Mass: 623.58
• IUPAC Name: (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide
• SMILES: CCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)C(N)C(N)C(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C35H73N7O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-29(25-22-20-18-16-14-12-10-8-6-4-2)42-34(44)32(38)31(37)33(43)30(36)27-24-28-41-35(39)40/h29-32H,3-28,36-38H2,1-2H3,(H,42,44)(H4,39,40,41)/t29?,30-,31?,32?/m0/s1
• InChIKey: NTXAXKPRQLJUIV-JCKYQOIDSA-N
• XLogP: 6.09
• TPSA: 188.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide?

The IUPAC name of (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide (CID 87108684) is (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide.

What is the SMILES notation for (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide?

The canonical SMILES for (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide is CCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)C(N)C(N)C(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide?

The InChIKey is NTXAXKPRQLJUIV-JCKYQOIDSA-N. The full InChI is InChI=1S/C35H73N7O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-29(25-22-20-18-16-14-12-10-8-6-4-2)42-34(44)32(38)31(37)33(43)30(36)27-24-28-41-35(39)40/h29-32H,3-28,36-38H2,1-2H3,(H,42,44)(H4,39,40,41)/t29?,30-,31?,32?/m0/s1.

What are the key properties of (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide?

(5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide has a molecular weight of 624.02 g/mol, XLogP of 6.09, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexacosan-13-yl-4-oxooctanamide is sourced from PubChem (CID 87108684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).