2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C22H41N9O6 — CID 22112685

About 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22112685) has the molecular formula C22H41N9O6 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22112685
• Molecular Formula: C22H41N9O6
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.32
• IUPAC Name: 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H41N9O6/c1-13(18(33)31-16(21(36)37)8-5-11-27-22(24)25)29-20(35)15(6-2-3-9-23)30-17(32)12-28-19(34)14-7-4-10-26-14/h13-16,26H,2-12,23H2,1H3,(H,28,34)(H,29,35)(H,30,32)(H,31,33)(H,36,37)(H4,24,25,27)
• InChIKey: BRLRDWYQNWHDHB-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 256.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 22112685) is 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BRLRDWYQNWHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N9O6/c1-13(18(33)31-16(21(36)37)8-5-11-27-22(24)25)29-20(35)15(6-2-3-9-23)30-17(32)12-28-19(34)14-7-4-10-26-14/h13-16,26H,2-12,23H2,1H3,(H,28,34)(H,29,35)(H,30,32)(H,31,33)(H,36,37)(H4,24,25,27).

What are the key properties of 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 527.63 g/mol, XLogP of -3.40, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22112685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).