[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate

C27H30N3O7P — CID 177228125

About [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate

[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate (PubChem CID 177228125) has the molecular formula C27H30N3O7P and a molecular weight of 539.53 g/mol. Its IUPAC name is [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate
• PubChem CID: 177228125
• Molecular Formula: C27H30N3O7P
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.18
• IUPAC Name: [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate
• SMILES: CNC(=O)C1CC(Oc2ccc(-c3ccc(C#C[C@@H](COP(=O)(O)O)n4ccnc4[C@H](C)O)cc3)cc2)C1
• InChI: InChI=1S/C27H30N3O7P/c1-18(31)26-29-13-14-30(26)23(17-36-38(33,34)35)10-5-19-3-6-20(7-4-19)21-8-11-24(12-9-21)37-25-15-22(16-25)27(32)28-2/h3-4,6-9,11-14,18,22-23,25,31H,15-17H2,1-2H3,(H,28,32)(H2,33,34,35)/t18-,22?,23-,25?/m0/s1
• InChIKey: DYAXBOIVYVUPCC-XGWAMKGJSA-N
• XLogP: 3.21
• TPSA: 143.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate (CID 177228125) is [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate is CNC(=O)C1CC(Oc2ccc(-c3ccc(C#C[C@@H](COP(=O)(O)O)n4ccnc4[C@H](C)O)cc3)cc2)C1.

What is the InChIKey of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate?

The InChIKey is DYAXBOIVYVUPCC-XGWAMKGJSA-N. The full InChI is InChI=1S/C27H30N3O7P/c1-18(31)26-29-13-14-30(26)23(17-36-38(33,34)35)10-5-19-3-6-20(7-4-19)21-8-11-24(12-9-21)37-25-15-22(16-25)27(32)28-2/h3-4,6-9,11-14,18,22-23,25,31H,15-17H2,1-2H3,(H,28,32)(H2,33,34,35)/t18-,22?,23-,25?/m0/s1.

What are the key properties of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate?

[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate has a molecular weight of 539.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate is sourced from PubChem (CID 177228125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).