[3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate

C31H50N7O9P — CID 91044766

About [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate

[3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate (PubChem CID 91044766) has the molecular formula C31H50N7O9P and a molecular weight of 695.76 g/mol. Its IUPAC name is [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate
• PubChem CID: 91044766
• Molecular Formula: C31H50N7O9P
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.34
• IUPAC Name: [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate
• SMILES: CNC(=O)C(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(C)C)C(C)OP(=O)(O)OCc1ccccc1
• InChI: InChI=1S/C31H50N7O9P/c1-19(2)13-23(32)27(39)36-24(14-22-15-34-18-35-22)28(40)37-25(17-45-31(4,5)6)29(41)38-26(30(42)33-7)20(3)47-48(43,44)46-16-21-11-9-8-10-12-21/h8-12,15,18-20,23-26H,13-14,16-17,32H2,1-7H3,(H,33,42)(H,34,35)(H,36,39)(H,37,40)(H,38,41)(H,43,44)
• InChIKey: BHPHZBYJNUPWGR-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 236.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate?

The IUPAC name of [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate (CID 91044766) is [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate.

What is the SMILES notation for [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate?

The canonical SMILES for [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate is CNC(=O)C(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(C)C)C(C)OP(=O)(O)OCc1ccccc1.

What is the InChIKey of [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate?

The InChIKey is BHPHZBYJNUPWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N7O9P/c1-19(2)13-23(32)27(39)36-24(14-22-15-34-18-35-22)28(40)37-25(17-45-31(4,5)6)29(41)38-26(30(42)33-7)20(3)47-48(43,44)46-16-21-11-9-8-10-12-21/h8-12,15,18-20,23-26H,13-14,16-17,32H2,1-7H3,(H,33,42)(H,34,35)(H,36,39)(H,37,40)(H,38,41)(H,43,44).

What are the key properties of [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate?

[3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate has a molecular weight of 695.76 g/mol, XLogP of 1.06, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-(methylamino)-4-oxobutan-2-yl] benzyl hydrogen phosphate is sourced from PubChem (CID 91044766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).