[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

C21H41N3O5P+ — CID 69466363

About [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 69466363) has the molecular formula C21H41N3O5P+ and a molecular weight of 446.55 g/mol. Its IUPAC name is [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
• PubChem CID: 69466363
• Molecular Formula: C21H41N3O5P+
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.28
• IUPAC Name: [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
• InChI: InChI=1S/C21H40N3O5P/c1-5-14(4)19(24-20(26)18(22)13(2)3)21(27)23-12-16(25)11-17(30(28)29)15-9-7-6-8-10-15/h13-19,25H,5-12,22H2,1-4H3,(H2-,23,24,26,27,28,29)/p+1/t14?,16-,17?,18+,19+/m1/s1
• InChIKey: JIAPZZRKYUCDCQ-HOZFEGLNSA-O
• XLogP: 2.05
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

The IUPAC name of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 69466363) is [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

What is the SMILES notation for [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

The canonical SMILES for [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is CCC(C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O.

What is the InChIKey of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

The InChIKey is JIAPZZRKYUCDCQ-HOZFEGLNSA-O. The full InChI is InChI=1S/C21H40N3O5P/c1-5-14(4)19(24-20(26)18(22)13(2)3)21(27)23-12-16(25)11-17(30(28)29)15-9-7-6-8-10-15/h13-19,25H,5-12,22H2,1-4H3,(H2-,23,24,26,27,28,29)/p+1/t14?,16-,17?,18+,19+/m1/s1.

What are the key properties of [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

[(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 446.55 g/mol, XLogP of 2.05, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 69466363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).