5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid

C24H42N6O9 — CID 170149544

About 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid

5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid (PubChem CID 170149544) has the molecular formula C24H42N6O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid
• PubChem CID: 170149544
• Molecular Formula: C24H42N6O9
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.30
• IUPAC Name: 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid
• SMILES: CCCOCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CCC(NC(=O)CCC)C(=O)O)C(N)=O
• InChI: InChI=1S/C24H42N6O9/c1-3-7-19(32)30-17(24(37)38)9-10-18(31)27-14-21(34)28-13-20(33)26-11-6-5-8-16(23(25)36)29-22(35)15-39-12-4-2/h16-17H,3-15H2,1-2H3,(H2,25,36)(H,26,33)(H,27,31)(H,28,34)(H,29,35)(H,30,32)(H,37,38)
• InChIKey: MLHSVVXNBKWHHV-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 235.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	7
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 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid (CID 170149544) is 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid is CCCOCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CCC(NC(=O)CCC)C(=O)O)C(N)=O.

What is the InChIKey of 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid?

The InChIKey is MLHSVVXNBKWHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O9/c1-3-7-19(32)30-17(24(37)38)9-10-18(31)27-14-21(34)28-13-20(33)26-11-6-5-8-16(23(25)36)29-22(35)15-39-12-4-2/h16-17H,3-15H2,1-2H3,(H2,25,36)(H,26,33)(H,27,31)(H,28,34)(H,29,35)(H,30,32)(H,37,38).

What are the key properties of 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid?

5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid has a molecular weight of 558.63 g/mol, XLogP of -1.95, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-[[6-amino-6-oxo-5-[(2-propoxyacetyl)amino]hexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(butanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 170149544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).