6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C18H32N6O8 — CID 18235038

About 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 18235038) has the molecular formula C18H32N6O8 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 18235038
• Molecular Formula: C18H32N6O8
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.23
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H32N6O8/c1-9(20)15(28)22-10(5-6-13(21)25)16(29)24-12(8-14(26)27)17(30)23-11(18(31)32)4-2-3-7-19/h9-12H,2-8,19-20H2,1H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
• InChIKey: WSJWTKJTNFFICY-UHFFFAOYSA-N
• XLogP: -3.26
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-3.26
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-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 18235038) is 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The InChIKey is WSJWTKJTNFFICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O8/c1-9(20)15(28)22-10(5-6-13(21)25)16(29)24-12(8-14(26)27)17(30)23-11(18(31)32)4-2-3-7-19/h9-12H,2-8,19-20H2,1H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).

What are the key properties of 6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 460.49 g/mol, XLogP of -3.26, 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-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18235038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).