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

C21H35N7O7 — CID 18250088

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18250088) has the molecular formula C21H35N7O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18250088
• Molecular Formula: C21H35N7O7
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.26
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H35N7O7/c1-11(2)17(20(33)26-14(21(34)35)5-3-4-6-22)28-19(32)15(7-12-9-24-10-25-12)27-18(31)13(23)8-16(29)30/h9-11,13-15,17H,3-8,22-23H2,1-2H3,(H,24,25)(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: JCRICPWHDJTVBG-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	-1.92
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-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18250088) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JCRICPWHDJTVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O7/c1-11(2)17(20(33)26-14(21(34)35)5-3-4-6-22)28-19(32)15(7-12-9-24-10-25-12)27-18(31)13(23)8-16(29)30/h9-11,13-15,17H,3-8,22-23H2,1-2H3,(H,24,25)(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35).

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 497.55 g/mol, XLogP of -1.92, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18250088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).