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

C18H30N8O6 — CID 22656634

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

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (PubChem CID 22656634) has the molecular formula C18H30N8O6 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• PubChem CID: 22656634
• Molecular Formula: C18H30N8O6
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.23
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H30N8O6/c19-4-2-1-3-12(25-16(30)11(20)6-14(21)27)18(32)26-13(5-10-7-22-9-24-10)17(31)23-8-15(28)29/h7,9,11-13H,1-6,8,19-20H2,(H2,21,27)(H,22,24)(H,23,31)(H,25,30)(H,26,32)(H,28,29)
• InChIKey: KHNFHZGSPZELTM-UHFFFAOYSA-N
• XLogP: -3.55
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	-3.55
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-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (CID 22656634) is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

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

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

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

The InChIKey is KHNFHZGSPZELTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O6/c19-4-2-1-3-12(25-16(30)11(20)6-14(21)27)18(32)26-13(5-10-7-22-9-24-10)17(31)23-8-15(28)29/h7,9,11-13H,1-6,8,19-20H2,(H2,21,27)(H,22,24)(H,23,31)(H,25,30)(H,26,32)(H,28,29).

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

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 454.49 g/mol, XLogP of -3.55, 15 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-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 22656634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).