[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

C32H49N8O11PS — CID 75311796

About [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (PubChem CID 75311796) has the molecular formula C32H49N8O11PS and a molecular weight of 784.83 g/mol. Its IUPAC name is [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
• PubChem CID: 75311796
• Molecular Formula: C32H49N8O11PS
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.30
• IUPAC Name: [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
• SMILES: CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)OCCc1cccs1
• InChI: InChI=1S/C32H49N8O11PS/c1-18(2)13-23(37-32(47)26-8-5-10-40(26)20(4)42)29(44)36-24(14-21-15-34-17-35-21)30(45)38-25(16-41)31(46)39-27(28(33)43)19(3)51-52(48,49)50-11-9-22-7-6-12-53-22/h6-7,12,15,17-19,23-27,41H,5,8-11,13-14,16H2,1-4H3,(H2,33,43)(H,34,35)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,48,49)
• InChIKey: HXIUCWISPKIWNQ-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 284.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The IUPAC name of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (CID 75311796) is [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

What is the SMILES notation for [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The canonical SMILES for [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)OCCc1cccs1.

What is the InChIKey of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The InChIKey is HXIUCWISPKIWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N8O11PS/c1-18(2)13-23(37-32(47)26-8-5-10-40(26)20(4)42)29(44)36-24(14-21-15-34-17-35-21)30(45)38-25(16-41)31(46)39-27(28(33)43)19(3)51-52(48,49)50-11-9-22-7-6-12-53-22/h6-7,12,15,17-19,23-27,41H,5,8-11,13-14,16H2,1-4H3,(H2,33,43)(H,34,35)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,48,49).

What are the key properties of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate has a molecular weight of 784.83 g/mol, XLogP of -0.75, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is sourced from PubChem (CID 75311796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).