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

C22H36N8O6 — CID 18495317

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

6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18495317) has the molecular formula C22H36N8O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18495317
• Molecular Formula: C22H36N8O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.28
• IUPAC Name: 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H36N8O6/c23-8-2-1-4-16(22(35)36)29-20(33)17-5-3-9-30(17)21(34)15(6-7-18(25)31)28-19(32)14(24)10-13-11-26-12-27-13/h11-12,14-17H,1-10,23-24H2,(H2,25,31)(H,26,27)(H,28,32)(H,29,33)(H,35,36)
• InChIKey: GDJMPFMUOBDPFY-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 239.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	7
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 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18495317) is 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is GDJMPFMUOBDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O6/c23-8-2-1-4-16(22(35)36)29-20(33)17-5-3-9-30(17)21(34)15(6-7-18(25)31)28-19(32)14(24)10-13-11-26-12-27-13/h11-12,14-17H,1-10,23-24H2,(H2,25,31)(H,26,27)(H,28,32)(H,29,33)(H,35,36).

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

6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 508.58 g/mol, XLogP of -2.28, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18495317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).