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

C20H42N6O6 — CID 513287

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

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate (PubChem CID 513287) has the molecular formula C20H42N6O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
• PubChem CID: 513287
• Molecular Formula: C20H42N6O6
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.32
• IUPAC Name: [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
• SMILES: NCCCC[C@@H](COC(=O)O)NC(=O)OC[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C20H42N6O6/c21-10-4-1-7-15(25-18(27)17(24)9-3-6-12-23)13-31-19(28)26-16(8-2-5-11-22)14-32-20(29)30/h15-17H,1-14,21-24H2,(H,25,27)(H,26,28)(H,29,30)/t15-,16+,17+/m1/s1
• InChIKey: IHJWISDKBFVVPD-IKGGRYGDSA-N
• XLogP: -0.03
• TPSA: 218.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate (CID 513287) is [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate.

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

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

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

The InChIKey is IHJWISDKBFVVPD-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H42N6O6/c21-10-4-1-7-15(25-18(27)17(24)9-3-6-12-23)13-31-19(28)26-16(8-2-5-11-22)14-32-20(29)30/h15-17H,1-14,21-24H2,(H,25,27)(H,26,28)(H,29,30)/t15-,16+,17+/m1/s1.

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

[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate has a molecular weight of 462.59 g/mol, XLogP of -0.03, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexoxy]carbonylamino]hexyl] hydrogen carbonate is sourced from PubChem (CID 513287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).