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

C25H27N4O7P — CID 177228151

IUPAC[(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3CN(C(N)=O)C3)cc2)cc1)COP(=O)(O)O
InChIInChI=1S/C25H27N4O7P/c1-17(30)24-27-12-13-29(24)21(16-35-37(32,33)34)9-4-18-2-5-19(6-3-18)20-7-10-22(11-8-20)36-23-14-28(15-23)25(26)31/h2-3,5-8,10-13,17,21,23,30H,14-16H2,1H3,(H2,26,31)(H2,32,33,34)/t17-,21-/m0/s1
InChIKeyOEBPIEXFUJNCMQ-UWJYYQICSA-N
MW526.49 g/mol
LogP2.45
Rot. Bonds8

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

[(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate (PubChem CID 177228151) has the molecular formula C25H27N4O7P and a molecular weight of 526.49 g/mol. Its IUPAC name is [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate
PubChem CID177228151
Molecular FormulaC25H27N4O7P
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name[(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3CN(C(N)=O)C3)cc2)cc1)COP(=O)(O)O
InChIInChI=1S/C25H27N4O7P/c1-17(30)24-27-12-13-29(24)21(16-35-37(32,33)34)9-4-18-2-5-19(6-3-18)20-7-10-22(11-8-20)36-23-14-28(15-23)25(26)31/h2-3,5-8,10-13,17,21,23,30H,14-16H2,1H3,(H2,26,31)(H2,32,33,34)/t17-,21-/m0/s1
InChIKeyOEBPIEXFUJNCMQ-UWJYYQICSA-N
XLogP2.45
TPSA160.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate?
The IUPAC name of [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate (CID 177228151) is [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC3CN(C(N)=O)C3)cc2)cc1)COP(=O)(O)O.
What is the InChIKey of [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate?
The InChIKey is OEBPIEXFUJNCMQ-UWJYYQICSA-N. The full InChI is InChI=1S/C25H27N4O7P/c1-17(30)24-27-12-13-29(24)21(16-35-37(32,33)34)9-4-18-2-5-19(6-3-18)20-7-10-22(11-8-20)36-23-14-28(15-23)25(26)31/h2-3,5-8,10-13,17,21,23,30H,14-16H2,1H3,(H2,26,31)(H2,32,33,34)/t17-,21-/m0/s1.
What are the key properties of [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate?
[(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate has a molecular weight of 526.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate is sourced from PubChem (CID 177228151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).