6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C20H33N7O5 — CID 18492921

About 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18492921) has the molecular formula C20H33N7O5 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18492921
• Molecular Formula: C20H33N7O5
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.25
• IUPAC Name: 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H33N7O5/c1-12(25-17(28)14(22)9-13-10-23-11-24-13)19(30)27-8-4-6-16(27)18(29)26-15(20(31)32)5-2-3-7-21/h10-12,14-16H,2-9,21-22H2,1H3,(H,23,24)(H,25,28)(H,26,29)(H,31,32)
• InChIKey: WTZCHWHUTDCIBQ-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 196.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18492921) is 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is WTZCHWHUTDCIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O5/c1-12(25-17(28)14(22)9-13-10-23-11-24-13)19(30)27-8-4-6-16(27)18(29)26-15(20(31)32)5-2-3-7-21/h10-12,14-16H,2-9,21-22H2,1H3,(H,23,24)(H,25,28)(H,26,29)(H,31,32).

What are the key properties of 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 451.53 g/mol, XLogP of -1.53, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18492921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).