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

C17H29N7O6 — CID 18498833

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 18498833) has the molecular formula C17H29N7O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 18498833
• Molecular Formula: C17H29N7O6
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.22
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H29N7O6/c18-4-2-1-3-12(16(29)21-7-14(26)27)23-17(30)13(8-25)24-15(28)11(19)5-10-6-20-9-22-10/h6,9,11-13,25H,1-5,7-8,18-19H2,(H,20,22)(H,21,29)(H,23,30)(H,24,28)(H,26,27)
• InChIKey: WIWOYOBYTPNWTL-UHFFFAOYSA-N
• XLogP: -3.43
• TPSA: 225.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	-3.43
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-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid (CID 18498833) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid.

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

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

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

The InChIKey is WIWOYOBYTPNWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O6/c18-4-2-1-3-12(16(29)21-7-14(26)27)23-17(30)13(8-25)24-15(28)11(19)5-10-6-20-9-22-10/h6,9,11-13,25H,1-5,7-8,18-19H2,(H,20,22)(H,21,29)(H,23,30)(H,24,28)(H,26,27).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 427.46 g/mol, XLogP of -3.43, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 18498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).