3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid

C26H47N7O9 — CID 123208042

About 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid

3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid (PubChem CID 123208042) has the molecular formula C26H47N7O9 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid
• PubChem CID: 123208042
• Molecular Formula: C26H47N7O9
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.34
• IUPAC Name: 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid
• SMILES: CCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCNC)C(C)O)C(=O)NC(C)C(=O)C(=O)O
• InChI: InChI=1S/C26H47N7O9/c1-6-9-17(23(38)29-14(2)21(36)26(41)42)32-22(37)15(3)30-25(40)20(16(4)34)33-24(39)18(10-7-8-12-27)31-19(35)11-13-28-5/h14-18,20,28,34H,6-13,27H2,1-5H3,(H,29,38)(H,30,40)(H,31,35)(H,32,37)(H,33,39)(H,41,42)
• InChIKey: GGPHAPGQZVATML-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 258.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid?

The IUPAC name of 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid (CID 123208042) is 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid.

What is the SMILES notation for 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid?

The canonical SMILES for 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid is CCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCNC)C(C)O)C(=O)NC(C)C(=O)C(=O)O.

What is the InChIKey of 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid?

The InChIKey is GGPHAPGQZVATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O9/c1-6-9-17(23(38)29-14(2)21(36)26(41)42)32-22(37)15(3)30-25(40)20(16(4)34)33-24(39)18(10-7-8-12-27)31-19(35)11-13-28-5/h14-18,20,28,34H,6-13,27H2,1-5H3,(H,29,38)(H,30,40)(H,31,35)(H,32,37)(H,33,39)(H,41,42).

What are the key properties of 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid?

3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid has a molecular weight of 601.70 g/mol, XLogP of -2.98, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid is sourced from PubChem (CID 123208042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).