[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate

C30H25NO5 — CID 7037553

IUPAC[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO5/c32-28(23-15-7-2-8-16-23)31-26(21-35-29(33)24-17-9-3-10-18-24)27(22-13-5-1-6-14-22)36-30(34)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H,31,32)/t26-,27+/m0/s1
InChIKeyQOLLJIZFJSIJDJ-RRPNLBNLSA-N
MW479.53 g/mol
LogP5.24
Rot. Bonds9

About [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate

[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate (PubChem CID 7037553) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate
PubChem CID7037553
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO5/c32-28(23-15-7-2-8-16-23)31-26(21-35-29(33)24-17-9-3-10-18-24)27(22-13-5-1-6-14-22)36-30(34)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H,31,32)/t26-,27+/m0/s1
InChIKeyQOLLJIZFJSIJDJ-RRPNLBNLSA-N
XLogP5.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate?
The IUPAC name of [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate (CID 7037553) is [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate?
The canonical SMILES for [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate is O=C(N[C@@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate?
The InChIKey is QOLLJIZFJSIJDJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H25NO5/c32-28(23-15-7-2-8-16-23)31-26(21-35-29(33)24-17-9-3-10-18-24)27(22-13-5-1-6-14-22)36-30(34)25-19-11-4-12-20-25/h1-20,26-27H,21H2,(H,31,32)/t26-,27+/m0/s1.
What are the key properties of [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate?
[(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate has a molecular weight of 479.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzamido-3-benzoyloxy-3-phenylpropyl] benzoate is sourced from PubChem (CID 7037553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).