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

C17H31N5O8 — CID 18265465

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

4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18265465) has the molecular formula C17H31N5O8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18265465
• Molecular Formula: C17H31N5O8
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.22
• IUPAC Name: 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H31N5O8/c1-9(23)14(17(29)30)22-16(28)11(4-2-3-7-18)21-12(24)8-20-15(27)10(19)5-6-13(25)26/h9-11,14,23H,2-8,18-19H2,1H3,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)
• InChIKey: ASQMBMQWLUCJKB-UHFFFAOYSA-N
• XLogP: -3.14
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	-3.14
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 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18265465) is 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is ASQMBMQWLUCJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8/c1-9(23)14(17(29)30)22-16(28)11(4-2-3-7-18)21-12(24)8-20-15(27)10(19)5-6-13(25)26/h9-11,14,23H,2-8,18-19H2,1H3,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30).

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

4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 433.46 g/mol, XLogP of -3.14, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).