3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

C26H40N4O9 — CID 18466027

About 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18466027) has the molecular formula C26H40N4O9 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18466027
• Molecular Formula: C26H40N4O9
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.28
• IUPAC Name: 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=CCC(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
• InChI: InChI=1S/C26H40N4O9/c1-4-8-16(27)24(37)29-18(11-14(2)3)25(38)30-19(13-31)21(34)22(35)23(36)26(39)28-17(12-20(32)33)15-9-6-5-7-10-15/h4-7,9-10,14,16-19,21-23,31,34-36H,1,8,11-13,27H2,2-3H3,(H,28,39)(H,29,37)(H,30,38)(H,32,33)
• InChIKey: LBMYMNKWZBSPAX-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 231.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 18466027) is 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is C=CCC(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1.

What is the InChIKey of 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LBMYMNKWZBSPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O9/c1-4-8-16(27)24(37)29-18(11-14(2)3)25(38)30-19(13-31)21(34)22(35)23(36)26(39)28-17(12-20(32)33)15-9-6-5-7-10-15/h4-7,9-10,14,16-19,21-23,31,34-36H,1,8,11-13,27H2,2-3H3,(H,28,39)(H,29,37)(H,30,38)(H,32,33).

What are the key properties of 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 552.63 g/mol, XLogP of -1.69, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18466027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).