[(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate

C53H36N4O6 — CID 118524408

IUPAC[(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate
SMILESO=C(Nc1ccc2c(c1)[nH]c(=O)c1ccccc12)c1ccccc1-c1ccccc1C(=O)O[C@]1([C@H]2Nc3cc(-c4ccccc4)ccc3O2)Nc2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C53H36N4O6/c58-49(54-36-25-26-40-39-19-8-11-21-42(39)50(59)55-44(40)31-36)41-20-10-7-17-37(41)38-18-9-12-22-43(38)51(60)63-53(57-46-30-35(24-28-48(46)62-53)33-15-5-2-6-16-33)52-56-45-29-34(23-27-47(45)61-52)32-13-3-1-4-14-32/h1-31,52,56-57H,(H,54,58)(H,55,59)/t52-,53+/m0/s1
InChIKeySSNSNYQATOBPDQ-SSGPOVAZSA-N
MW824.89 g/mol
LogP11.08
Rot. Bonds8

About [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate

[(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate (PubChem CID 118524408) has the molecular formula C53H36N4O6 and a molecular weight of 824.89 g/mol. Its IUPAC name is [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Name[(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate
PubChem CID118524408
Molecular FormulaC53H36N4O6
Molecular Weight824.89 g/mol
Exact Mass824.26
IUPAC Name[(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate
SMILESO=C(Nc1ccc2c(c1)[nH]c(=O)c1ccccc12)c1ccccc1-c1ccccc1C(=O)O[C@]1([C@H]2Nc3cc(-c4ccccc4)ccc3O2)Nc2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C53H36N4O6/c58-49(54-36-25-26-40-39-19-8-11-21-42(39)50(59)55-44(40)31-36)41-20-10-7-17-37(41)38-18-9-12-22-43(38)51(60)63-53(57-46-30-35(24-28-48(46)62-53)33-15-5-2-6-16-33)52-56-45-29-34(23-27-47(45)61-52)32-13-3-1-4-14-32/h1-31,52,56-57H,(H,54,58)(H,55,59)/t52-,53+/m0/s1
InChIKeySSNSNYQATOBPDQ-SSGPOVAZSA-N
XLogP11.08
TPSA130.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.89
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate?
The IUPAC name of [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate (CID 118524408) is [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate?
The canonical SMILES for [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate is O=C(Nc1ccc2c(c1)[nH]c(=O)c1ccccc12)c1ccccc1-c1ccccc1C(=O)O[C@]1([C@H]2Nc3cc(-c4ccccc4)ccc3O2)Nc2cc(-c3ccccc3)ccc2O1.
What is the InChIKey of [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate?
The InChIKey is SSNSNYQATOBPDQ-SSGPOVAZSA-N. The full InChI is InChI=1S/C53H36N4O6/c58-49(54-36-25-26-40-39-19-8-11-21-42(39)50(59)55-44(40)31-36)41-20-10-7-17-37(41)38-18-9-12-22-43(38)51(60)63-53(57-46-30-35(24-28-48(46)62-53)33-15-5-2-6-16-33)52-56-45-29-34(23-27-47(45)61-52)32-13-3-1-4-14-32/h1-31,52,56-57H,(H,54,58)(H,55,59)/t52-,53+/m0/s1.
What are the key properties of [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate?
[(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate has a molecular weight of 824.89 g/mol, XLogP of 11.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-3H-1,3-benzoxazol-2-yl] 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 118524408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).