[(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium

C19H38N5O5+ — CID 45254013

About [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 45254013) has the molecular formula C19H38N5O5+ and a molecular weight of 416.54 g/mol. Its IUPAC name is [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 45254013
• Molecular Formula: C19H38N5O5+
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.29
• IUPAC Name: [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC[N+](C)(C)C)[C@@H](C)O
• InChI: InChI=1S/C19H37N5O5/c1-12(20)17(27)21-13(2)18(28)23-16(14(3)26)19(29)22-15(11-25)9-7-8-10-24(4,5)6/h11-16,26H,7-10,20H2,1-6H3,(H2-,21,22,23,27,28,29)/p+1/t12-,13-,14+,15-,16-/m0/s1
• InChIKey: CCHCGHUVVATGKP-QMHWVQJVSA-O
• XLogP: -1.74
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 45254013) is [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC[N+](C)(C)C)[C@@H](C)O.

What is the InChIKey of [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is CCHCGHUVVATGKP-QMHWVQJVSA-O. The full InChI is InChI=1S/C19H37N5O5/c1-12(20)17(27)21-13(2)18(28)23-16(14(3)26)19(29)22-15(11-25)9-7-8-10-24(4,5)6/h11-16,26H,7-10,20H2,1-6H3,(H2-,21,22,23,27,28,29)/p+1/t12-,13-,14+,15-,16-/m0/s1.

What are the key properties of [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 416.54 g/mol, XLogP of -1.74, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 45254013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).