[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

C39H61N8O11P — CID 57340564

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 57340564) has the molecular formula C39H61N8O11P and a molecular weight of 848.94 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 57340564
• Molecular Formula: C39H61N8O11P
• Molecular Weight: 848.94 g/mol
• Exact Mass: 848.42
• IUPAC Name: [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: CC(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C39H61N8O11P/c1-25(2)20-30(43-39(54)33-17-13-19-47(33)27(4)49)36(51)42-31(37(52)44-32(23-48)38(53)45-34(35(40)50)26(3)58-59(55,56)57)21-29-22-41-24-46(29)18-12-7-5-6-9-14-28-15-10-8-11-16-28/h8,10-11,15-16,22,24-26,30-34,48H,5-7,9,12-14,17-21,23H2,1-4H3,(H2,40,50)(H,42,51)(H,43,54)(H,44,52)(H,45,53)(H2,55,56,57)/t26-,30+,31+,32+,33?,34+/m1/s1
• InChIKey: IVSQIAOFFYRIMG-RLFHXNPXSA-N
• XLogP: 0.59
• TPSA: 284.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.94
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 57340564) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is CC(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is IVSQIAOFFYRIMG-RLFHXNPXSA-N. The full InChI is InChI=1S/C39H61N8O11P/c1-25(2)20-30(43-39(54)33-17-13-19-47(33)27(4)49)36(51)42-31(37(52)44-32(23-48)38(53)45-34(35(40)50)26(3)58-59(55,56)57)21-29-22-41-24-46(29)18-12-7-5-6-9-14-28-15-10-8-11-16-28/h8,10-11,15-16,22,24-26,30-34,48H,5-7,9,12-14,17-21,23H2,1-4H3,(H2,40,50)(H,42,51)(H,43,54)(H,44,52)(H,45,53)(H2,55,56,57)/t26-,30+,31+,32+,33?,34+/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 848.94 g/mol, XLogP of 0.59, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-(7-phenylheptyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 57340564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).