[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid

C53H85N4O11P — CID 162109931

About [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid

[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid (PubChem CID 162109931) has the molecular formula C53H85N4O11P and a molecular weight of 985.25 g/mol. Its IUPAC name is [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid
• PubChem CID: 162109931
• Molecular Formula: C53H85N4O11P
• Molecular Weight: 985.25 g/mol
• Exact Mass: 984.60
• IUPAC Name: [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)OCCCCCCN1C(=O)CC(C)C1=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C
• InChI: InChI=1S/C53H85N4O11P/c1-11-35(4)49(55(8)53(63)42(34(2)3)32-45(59)50-39-23-24-40(30-39)54(50)7)46(66-9)33-48(61)56-26-19-22-43(56)51(67-10)37(6)44(58)31-41(29-38-20-15-14-16-21-38)69(64,65)68-27-18-13-12-17-25-57-47(60)28-36(5)52(57)62/h14-16,20-21,34-37,39-43,46,49-51H,11-13,17-19,22-33H2,1-10H3,(H,64,65)/t35-,36?,37-,39-,40+,41+,42-,43-,46+,49-,50-,51+/m0/s1
• InChIKey: SLPGIWSBRKQIQP-INICYQAXSA-N
• XLogP: 7.35
• TPSA: 180.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.25
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid?

The IUPAC name of [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid (CID 162109931) is [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid.

What is the SMILES notation for [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid?

The canonical SMILES for [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)OCCCCCCN1C(=O)CC(C)C1=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.

What is the InChIKey of [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid?

The InChIKey is SLPGIWSBRKQIQP-INICYQAXSA-N. The full InChI is InChI=1S/C53H85N4O11P/c1-11-35(4)49(55(8)53(63)42(34(2)3)32-45(59)50-39-23-24-40(30-39)54(50)7)46(66-9)33-48(61)56-26-19-22-43(56)51(67-10)37(6)44(58)31-41(29-38-20-15-14-16-21-38)69(64,65)68-27-18-13-12-17-25-57-47(60)28-36(5)52(57)62/h14-16,20-21,34-37,39-43,46,49-51H,11-13,17-19,22-33H2,1-10H3,(H,64,65)/t35-,36?,37-,39-,40+,41+,42-,43-,46+,49-,50-,51+/m0/s1.

What are the key properties of [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid?

[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid has a molecular weight of 985.25 g/mol, XLogP of 7.35, 29 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid is sourced from PubChem (CID 162109931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).