[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

C21H37N5O5P+ — CID 90759191

About [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (PubChem CID 90759191) has the molecular formula C21H37N5O5P+ and a molecular weight of 470.53 g/mol. Its IUPAC name is [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

Molecular Properties

• Compound Name: [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
• PubChem CID: 90759191
• Molecular Formula: C21H37N5O5P+
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.25
• IUPAC Name: [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
• InChI: InChI=1S/C21H36N5O5P/c1-14(2)19(26-20(28)18(22)8-16-9-23-13-25-16)21(29)24-10-17(27)12-32(30,31)11-15-6-4-3-5-7-15/h9,13-15,18-19,30-31H,3-8,10-12,22H2,1-2H3,(H2-,23,24,25,26,28,29)/p+1/t18-,19-/m0/s1
• InChIKey: XCANTHSYNVDDSB-OALUTQOASA-O
• XLogP: 0.52
• TPSA: 170.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

The IUPAC name of [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (CID 90759191) is [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

What is the SMILES notation for [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

The canonical SMILES for [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is CC(C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1.

What is the InChIKey of [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

The InChIKey is XCANTHSYNVDDSB-OALUTQOASA-O. The full InChI is InChI=1S/C21H36N5O5P/c1-14(2)19(26-20(28)18(22)8-16-9-23-13-25-16)21(29)24-10-17(27)12-32(30,31)11-15-6-4-3-5-7-15/h9,13-15,18-19,30-31H,3-8,10-12,22H2,1-2H3,(H2-,23,24,25,26,28,29)/p+1/t18-,19-/m0/s1.

What are the key properties of [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium has a molecular weight of 470.53 g/mol, XLogP of 0.52, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is sourced from PubChem (CID 90759191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).