2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid

C21H37N7O9 — CID 168510988

About 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid

2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid (PubChem CID 168510988) has the molecular formula C21H37N7O9 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid
• PubChem CID: 168510988
• Molecular Formula: C21H37N7O9
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(N)=O
• InChI: InChI=1S/C21H37N7O9/c1-10(22)18(32)28-13(17(24)31)6-7-15(29)27-14(19(33)26-11(2)20(34)35)5-3-4-8-25-16(30)9-12(23)21(36)37/h10-14H,3-9,22-23H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,29)(H,28,32)(H,34,35)(H,36,37)
• InChIKey: NDEURDQMLTUWNS-UHFFFAOYSA-N
• XLogP: -3.75
• TPSA: 286.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-3.75
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 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid?

The IUPAC name of 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid (CID 168510988) is 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(=O)O)C(=O)NC(C)C(=O)O)C(N)=O.

What is the InChIKey of 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid?

The InChIKey is NDEURDQMLTUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O9/c1-10(22)18(32)28-13(17(24)31)6-7-15(29)27-14(19(33)26-11(2)20(34)35)5-3-4-8-25-16(30)9-12(23)21(36)37/h10-14H,3-9,22-23H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,29)(H,28,32)(H,34,35)(H,36,37).

What are the key properties of 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid?

2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid has a molecular weight of 531.57 g/mol, XLogP of -3.75, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[5-[[5-amino-4-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-6-(1-carboxyethylamino)-6-oxohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 168510988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).