[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate

C21H44N6O7 — CID 513294

About [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate

[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate (PubChem CID 513294) has the molecular formula C21H44N6O7 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
• PubChem CID: 513294
• Molecular Formula: C21H44N6O7
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.33
• IUPAC Name: [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
• SMILES: NCCCC[C@H](N)COC(=O)N[C@@H](CCCCN)COC(=O)N[C@@H](CCCCN)COC(=O)O
• InChI: InChI=1S/C21H44N6O7/c22-10-4-1-7-16(25)13-32-19(28)26-17(8-2-5-11-23)14-33-20(29)27-18(9-3-6-12-24)15-34-21(30)31/h16-18H,1-15,22-25H2,(H,26,28)(H,27,29)(H,30,31)/t16-,17-,18-/m0/s1
• InChIKey: ATXGNDJVBUKLFC-BZSNNMDCSA-N
• XLogP: 0.58
• TPSA: 227.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

The IUPAC name of [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate (CID 513294) is [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate.

What is the SMILES notation for [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

The canonical SMILES for [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate is NCCCC[C@H](N)COC(=O)N[C@@H](CCCCN)COC(=O)N[C@@H](CCCCN)COC(=O)O.

What is the InChIKey of [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

The InChIKey is ATXGNDJVBUKLFC-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H44N6O7/c22-10-4-1-7-16(25)13-32-19(28)26-17(8-2-5-11-23)14-33-20(29)27-18(9-3-6-12-24)15-34-21(30)31/h16-18H,1-15,22-25H2,(H,26,28)(H,27,29)(H,30,31)/t16-,17-,18-/m0/s1.

What are the key properties of [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate has a molecular weight of 492.62 g/mol, XLogP of 0.58, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate is sourced from PubChem (CID 513294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).