4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C21H35N9O7 — CID 18480179

About 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18480179) has the molecular formula C21H35N9O7 and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18480179
• Molecular Formula: C21H35N9O7
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.27
• IUPAC Name: 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H35N9O7/c22-6-2-1-3-13(19(34)30-15(21(36)37)8-17(25)32)28-20(35)14(7-11-9-26-10-27-11)29-18(33)12(23)4-5-16(24)31/h9-10,12-15H,1-8,22-23H2,(H2,24,31)(H2,25,32)(H,26,27)(H,28,35)(H,29,33)(H,30,34)(H,36,37)
• InChIKey: JKNQNIAZFBVTDQ-UHFFFAOYSA-N
• XLogP: -3.91
• TPSA: 291.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18480179) is 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JKNQNIAZFBVTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N9O7/c22-6-2-1-3-13(19(34)30-15(21(36)37)8-17(25)32)28-20(35)14(7-11-9-26-10-27-11)29-18(33)12(23)4-5-16(24)31/h9-10,12-15H,1-8,22-23H2,(H2,24,31)(H2,25,32)(H,26,27)(H,28,35)(H,29,33)(H,30,34)(H,36,37).

What are the key properties of 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 525.57 g/mol, XLogP of -3.91, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18480179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).