[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate

C23H48N8O6 — CID 513373

About [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate

[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate (PubChem CID 513373) has the molecular formula C23H48N8O6 and a molecular weight of 532.69 g/mol. Its IUPAC name is [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
• PubChem CID: 513373
• Molecular Formula: C23H48N8O6
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.37
• IUPAC Name: [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
• SMILES: NCCCCCCCN(CC(=O)N[C@H](CCCCN)COC(=O)O)C(=O)OC[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C23H48N8O6/c24-11-5-2-1-3-7-14-31(22(33)36-16-18(26)9-8-13-29-21(27)28)15-20(32)30-19(10-4-6-12-25)17-37-23(34)35/h18-19H,1-17,24-26H2,(H,30,32)(H,34,35)(H4,27,28,29)/t18-,19+/m0/s1
• InChIKey: QAOGMFLJTHIHHQ-RBUKOAKNSA-N
• XLogP: 0.02
• TPSA: 247.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate?

The IUPAC name of [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate (CID 513373) is [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate.

What is the SMILES notation for [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate?

The canonical SMILES for [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate is NCCCCCCCN(CC(=O)N[C@H](CCCCN)COC(=O)O)C(=O)OC[C@@H](N)CCCN=C(N)N.

What is the InChIKey of [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate?

The InChIKey is QAOGMFLJTHIHHQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H48N8O6/c24-11-5-2-1-3-7-14-31(22(33)36-16-18(26)9-8-13-29-21(27)28)15-20(32)30-19(10-4-6-12-25)17-37-23(34)35/h18-19H,1-17,24-26H2,(H,30,32)(H,34,35)(H4,27,28,29)/t18-,19+/m0/s1.

What are the key properties of [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate?

[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate has a molecular weight of 532.69 g/mol, XLogP of 0.02, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate is sourced from PubChem (CID 513373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).