(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid

C17H33N5O4 — CID 67743849

About (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid (PubChem CID 67743849) has the molecular formula C17H33N5O4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
• PubChem CID: 67743849
• Molecular Formula: C17H33N5O4
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.25
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CCCN1)C(=O)O
• InChI: InChI=1S/C17H33N5O4/c18-9-3-1-6-13(21-15(23)12-8-5-11-20-12)16(24)22-14(17(25)26)7-2-4-10-19/h12-14,20H,1-11,18-19H2,(H,21,23)(H,22,24)(H,25,26)/t12?,13-,14-/m0/s1
• InChIKey: DWGFLKQSGRUQTI-TTZKSVMKSA-N
• XLogP: -0.95
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid (CID 67743849) is (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CCCN1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid?

The InChIKey is DWGFLKQSGRUQTI-TTZKSVMKSA-N. The full InChI is InChI=1S/C17H33N5O4/c18-9-3-1-6-13(21-15(23)12-8-5-11-20-12)16(24)22-14(17(25)26)7-2-4-10-19/h12-14,20H,1-11,18-19H2,(H,21,23)(H,22,24)(H,25,26)/t12?,13-,14-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid has a molecular weight of 371.48 g/mol, XLogP of -0.95, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 67743849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).