[(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C26H49N8O9+ — CID 66575099

About [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 66575099) has the molecular formula C26H49N8O9+ and a molecular weight of 617.73 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 66575099
• Molecular Formula: C26H49N8O9+
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.36
• IUPAC Name: [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC=O)[C@@H](C)O
• InChI: InChI=1S/C26H48N8O9/c1-15(27)22(39)30-16(2)23(40)31-18(9-7-8-11-34(4,5)6)24(41)32-19(14-36)25(42)33-21(17(3)37)26(43)29-13-20(38)28-10-12-35/h12,15-19,21,36-37H,7-11,13-14,27H2,1-6H3,(H5-,28,29,30,31,32,33,38,39,40,41,42,43)/p+1/t15-,16-,17+,18-,19-,21-/m0/s1
• InChIKey: FEMIPTPIVHASIC-CUXICEAUSA-O
• XLogP: -5.03
• TPSA: 258.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 66575099) is [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC=O)[C@@H](C)O.

What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is FEMIPTPIVHASIC-CUXICEAUSA-O. The full InChI is InChI=1S/C26H48N8O9/c1-15(27)22(39)30-16(2)23(40)31-18(9-7-8-11-34(4,5)6)24(41)32-19(14-36)25(42)33-21(17(3)37)26(43)29-13-20(38)28-10-12-35/h12,15-19,21,36-37H,7-11,13-14,27H2,1-6H3,(H5-,28,29,30,31,32,33,38,39,40,41,42,43)/p+1/t15-,16-,17+,18-,19-,21-/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 617.73 g/mol, XLogP of -5.03, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-6-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 66575099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).