butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid

C43H73N2O10P — CID 152984417

About butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid

butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid (PubChem CID 152984417) has the molecular formula C43H73N2O10P and a molecular weight of 809.03 g/mol. Its IUPAC name is butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid.

Molecular Properties

• Compound Name: butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid
• PubChem CID: 152984417
• Molecular Formula: C43H73N2O10P
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.50
• IUPAC Name: butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid
• SMILES: CCCCOP(=O)(O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C43H73N2O10P/c1-13-15-24-54-56(50,51)33(25-32-20-17-16-18-21-32)26-36(46)31(6)41(53-12)35-22-19-23-45(35)38(47)28-37(52-11)40(30(5)14-2)44(10)42(49)34(29(3)4)27-39(48)55-43(7,8)9/h16-18,20-21,29-31,33-35,37,40-41H,13-15,19,22-28H2,1-12H3,(H,50,51)/t30-,31-,33+,34-,35-,37+,40-,41+/m0/s1
• InChIKey: UVAIOUJCIYTRSC-NHSSHGNSSA-N
• XLogP: 7.48
• TPSA: 148.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid?

The IUPAC name of butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid (CID 152984417) is butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid.

What is the SMILES notation for butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid?

The canonical SMILES for butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid is CCCCOP(=O)(O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)Cc1ccccc1.

What is the InChIKey of butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid?

The InChIKey is UVAIOUJCIYTRSC-NHSSHGNSSA-N. The full InChI is InChI=1S/C43H73N2O10P/c1-13-15-24-54-56(50,51)33(25-32-20-17-16-18-21-32)26-36(46)31(6)41(53-12)35-22-19-23-45(35)38(47)28-37(52-11)40(30(5)14-2)44(10)42(49)34(29(3)4)27-39(48)55-43(7,8)9/h16-18,20-21,29-31,33-35,37,40-41H,13-15,19,22-28H2,1-12H3,(H,50,51)/t30-,31-,33+,34-,35-,37+,40-,41+/m0/s1.

What are the key properties of butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid?

butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid has a molecular weight of 809.03 g/mol, XLogP of 7.48, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid is sourced from PubChem (CID 152984417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).