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

C22H38N8O6 — CID 18495417

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

6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18495417) has the molecular formula C22H38N8O6 and a molecular weight of 510.60 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18495417
• Molecular Formula: C22H38N8O6
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.29
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H38N8O6/c1-12(2)18(21(34)29-16(22(35)36)5-3-4-8-23)30-20(33)15(6-7-17(25)31)28-19(32)14(24)9-13-10-26-11-27-13/h10-12,14-16,18H,3-9,23-24H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
• InChIKey: CBKVBIYMEQCCLX-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	-2.13
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 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18495417) is 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is CBKVBIYMEQCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O6/c1-12(2)18(21(34)29-16(22(35)36)5-3-4-8-23)30-20(33)15(6-7-17(25)31)28-19(32)14(24)9-13-10-26-11-27-13/h10-12,14-16,18H,3-9,23-24H2,1-2H3,(H2,25,31)(H,26,27)(H,28,32)(H,29,34)(H,30,33)(H,35,36).

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

6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 510.60 g/mol, XLogP of -2.13, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18495417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).