2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid

C20H33N7O7 — CID 18492855

About 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid

2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid (PubChem CID 18492855) has the molecular formula C20H33N7O7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 18492855
• Molecular Formula: C20H33N7O7
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H33N7O7/c1-11(25-18(31)13(22)8-12-9-23-10-24-12)17(30)26-14(4-2-3-7-21)19(32)27-15(20(33)34)5-6-16(28)29/h9-11,13-15H,2-8,21-22H2,1H3,(H,23,24)(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34)
• InChIKey: SKCSEWPLQWCDPW-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid (CID 18492855) is 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid?

The InChIKey is SKCSEWPLQWCDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O7/c1-11(25-18(31)13(22)8-12-9-23-10-24-12)17(30)26-14(4-2-3-7-21)19(32)27-15(20(33)34)5-6-16(28)29/h9-11,13-15H,2-8,21-22H2,1H3,(H,23,24)(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34).

What are the key properties of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid?

2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid has a molecular weight of 483.53 g/mol, XLogP of -2.17, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18492855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).