2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C18H31N7O6 — CID 18497345

About 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 18497345) has the molecular formula C18H31N7O6 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• PubChem CID: 18497345
• Molecular Formula: C18H31N7O6
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H31N7O6/c1-10(26)15(18(31)22-8-14(27)28)25-17(30)13(4-2-3-5-19)24-16(29)12(20)6-11-7-21-9-23-11/h7,9-10,12-13,15,26H,2-6,8,19-20H2,1H3,(H,21,23)(H,22,31)(H,24,29)(H,25,30)(H,27,28)
• InChIKey: WZBSKDRWYKTNPM-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 225.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	-3.04
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 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 18497345) is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

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

What is the InChIKey of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

The InChIKey is WZBSKDRWYKTNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O6/c1-10(26)15(18(31)22-8-14(27)28)25-17(30)13(4-2-3-5-19)24-16(29)12(20)6-11-7-21-9-23-11/h7,9-10,12-13,15,26H,2-6,8,19-20H2,1H3,(H,21,23)(H,22,31)(H,24,29)(H,25,30)(H,27,28).

What are the key properties of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?

2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 441.49 g/mol, XLogP of -3.04, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 18497345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).