[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C48H64N7O10P — CID 87577744

About [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87577744) has the molecular formula C48H64N7O10P and a molecular weight of 930.05 g/mol. Its IUPAC name is [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87577744
• Molecular Formula: C48H64N7O10P
• Molecular Weight: 930.05 g/mol
• Exact Mass: 929.45
• IUPAC Name: [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(OP(=O)(O)O)c1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@@H](Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1
• InChI: InChI=1S/C48H64N7O10P/c1-46(2,3)40(53-44(59)60)42(57)51-35(27-32-20-22-33(23-21-32)36-18-12-13-24-49-36)29-38(56)37(28-31-15-10-9-11-16-31)52-43(58)41(47(4,5)6)55-26-25-54(45(55)61)30-34-17-14-19-39(50-34)48(7,8)65-66(62,63)64/h9-24,35,37-38,40-41,53,56H,25-30H2,1-8H3,(H,51,57)(H,52,58)(H,59,60)(H2,62,63,64)/t35-,37+,38+,40-,41-/m1/s1
• InChIKey: XXLGQUWDEAYGQS-VNSKSJMKSA-N
• XLogP: 6.03
• TPSA: 243.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.05
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 87577744) is [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(OP(=O)(O)O)c1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C[C@@H](Cc3ccc(-c4ccccn4)cc3)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1.

What is the InChIKey of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is XXLGQUWDEAYGQS-VNSKSJMKSA-N. The full InChI is InChI=1S/C48H64N7O10P/c1-46(2,3)40(53-44(59)60)42(57)51-35(27-32-20-22-33(23-21-32)36-18-12-13-24-49-36)29-38(56)37(28-31-15-10-9-11-16-31)52-43(58)41(47(4,5)6)55-26-25-54(45(55)61)30-34-17-14-19-39(50-34)48(7,8)65-66(62,63)64/h9-24,35,37-38,40-41,53,56H,25-30H2,1-8H3,(H,51,57)(H,52,58)(H,59,60)(H2,62,63,64)/t35-,37+,38+,40-,41-/m1/s1.

What are the key properties of [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 930.05 g/mol, XLogP of 6.03, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87577744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).