5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C21H40N6O8 — CID 18304525

About 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304525) has the molecular formula C21H40N6O8 and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304525
• Molecular Formula: C21H40N6O8
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.29
• IUPAC Name: 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C21H40N6O8/c1-12(28)17(21(34)35)27-20(33)14(7-3-5-11-23)26-19(32)15(8-9-16(29)30)25-18(31)13(24)6-2-4-10-22/h12-15,17,28H,2-11,22-24H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
• InChIKey: SBENJESFDFQEGL-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304525) is 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is SBENJESFDFQEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O8/c1-12(28)17(21(34)35)27-20(33)14(7-3-5-11-23)26-19(32)15(8-9-16(29)30)25-18(31)13(24)6-2-4-10-22/h12-15,17,28H,2-11,22-24H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35).

What are the key properties of 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 504.59 g/mol, XLogP of -2.64, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).