[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate

C21H44N8O7 — CID 513292

About [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate (PubChem CID 513292) has the molecular formula C21H44N8O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
• PubChem CID: 513292
• Molecular Formula: C21H44N8O7
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.33
• IUPAC Name: [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
• SMILES: NCCCC[C@H](COC(=O)N[C@@H](CCCCN)COC(=O)O)NC(=O)OC[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C21H44N8O7/c22-9-3-1-7-16(28-19(30)34-12-15(24)6-5-11-27-18(25)26)13-35-20(31)29-17(8-2-4-10-23)14-36-21(32)33/h15-17H,1-14,22-24H2,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t15-,16+,17-/m0/s1
• InChIKey: CIUALRYBFZGZHF-BBWFWOEESA-N
• XLogP: -0.49
• TPSA: 265.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

The IUPAC name of [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate (CID 513292) is [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate.

What is the SMILES notation for [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

The canonical SMILES for [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate is NCCCC[C@H](COC(=O)N[C@@H](CCCCN)COC(=O)O)NC(=O)OC[C@@H](N)CCCN=C(N)N.

What is the InChIKey of [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

The InChIKey is CIUALRYBFZGZHF-BBWFWOEESA-N. The full InChI is InChI=1S/C21H44N8O7/c22-9-3-1-7-16(28-19(30)34-12-15(24)6-5-11-27-18(25)26)13-35-20(31)29-17(8-2-4-10-23)14-36-21(32)33/h15-17H,1-14,22-24H2,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t15-,16+,17-/m0/s1.

What are the key properties of [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate?

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate has a molecular weight of 520.63 g/mol, XLogP of -0.49, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate is sourced from PubChem (CID 513292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).