[(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

C31H53N8O13P — CID 90166736

About [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

[(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 90166736) has the molecular formula C31H53N8O13P and a molecular weight of 776.78 g/mol. Its IUPAC name is [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 90166736
• Molecular Formula: C31H53N8O13P
• Molecular Weight: 776.78 g/mol
• Exact Mass: 776.35
• IUPAC Name: [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)OP(=O)(O)O
• InChI: InChI=1S/C31H53N8O13P/c1-18(2)13-21(35-31(46)24-7-6-9-39(24)25(41)8-10-51-12-11-50-5)28(43)34-22(14-20-15-33-17-38(20)4)29(44)36-23(16-40)30(45)37-26(27(32)42)19(3)52-53(47,48)49/h15,17-19,21-24,26,40H,6-14,16H2,1-5H3,(H2,32,42)(H,34,43)(H,35,46)(H,36,44)(H,37,45)(H2,47,48,49)/t19?,21-,22-,23-,24-,26-/m0/s1
• InChIKey: WFPAVSZTGFNVLK-IQDCZTKVSA-N
• XLogP: -3.03
• TPSA: 303.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.78
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 90166736) is [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)OP(=O)(O)O.

What is the InChIKey of [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is WFPAVSZTGFNVLK-IQDCZTKVSA-N. The full InChI is InChI=1S/C31H53N8O13P/c1-18(2)13-21(35-31(46)24-7-6-9-39(24)25(41)8-10-51-12-11-50-5)28(43)34-22(14-20-15-33-17-38(20)4)29(44)36-23(16-40)30(45)37-26(27(32)42)19(3)52-53(47,48)49/h15,17-19,21-24,26,40H,6-14,16H2,1-5H3,(H2,32,42)(H,34,43)(H,35,46)(H,36,44)(H,37,45)(H2,47,48,49)/t19?,21-,22-,23-,24-,26-/m0/s1.

What are the key properties of [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

[(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 776.78 g/mol, XLogP of -3.03, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(3-methylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90166736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).