2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H35N7O5 — CID 18306017

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18306017) has the molecular formula C20H35N7O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18306017
• Molecular Formula: C20H35N7O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H35N7O5/c1-3-12(2)17(27-18(29)14(22)6-4-5-7-21)19(30)24-10-16(28)26-15(20(31)32)8-13-9-23-11-25-13/h9,11-12,14-15,17H,3-8,10,21-22H2,1-2H3,(H,23,25)(H,24,30)(H,26,28)(H,27,29)(H,31,32)
• InChIKey: BPEZQRYJHCKUHC-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18306017) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is BPEZQRYJHCKUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O5/c1-3-12(2)17(27-18(29)14(22)6-4-5-7-21)19(30)24-10-16(28)26-15(20(31)32)8-13-9-23-11-25-13/h9,11-12,14-15,17H,3-8,10,21-22H2,1-2H3,(H,23,25)(H,24,30)(H,26,28)(H,27,29)(H,31,32).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 453.54 g/mol, XLogP of -1.38, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18306017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).