(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride

C72H81ClN4O12 — CID 162083832

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride
SMILESCCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.CCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C24H30N2O2.C24H18O7.ClH.H2O/c2*1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;25-19(16-10-4-1-5-11-16)20(30-23(28)17-12-6-2-7-13-17)21(22(26)27)31-24(29)18-14-8-3-9-15-18;;/h2*3-12,22H,2,13-19H2,1H3;1-15,20-21H,(H,26,27);1H;1H2/t2*22-;20-,21+;;/m001../s1
InChIKeyCUIFWWKCKUUEIO-BZXNUICTSA-N
MW1229.91 g/mol
LogP9.35
Rot. Bonds20

About (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride

(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride (PubChem CID 162083832) has the molecular formula C72H81ClN4O12 and a molecular weight of 1229.91 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride
PubChem CID162083832
Molecular FormulaC72H81ClN4O12
Molecular Weight1229.91 g/mol
Exact Mass1228.55
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride
SMILESCCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.CCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C24H30N2O2.C24H18O7.ClH.H2O/c2*1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;25-19(16-10-4-1-5-11-16)20(30-23(28)17-12-6-2-7-13-17)21(22(26)27)31-24(29)18-14-8-3-9-15-18;;/h2*3-12,22H,2,13-19H2,1H3;1-15,20-21H,(H,26,27);1H;1H2/t2*22-;20-,21+;;/m001../s1
InChIKeyCUIFWWKCKUUEIO-BZXNUICTSA-N
XLogP9.35
TPSA204.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.91
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride (CID 162083832) is (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride is CCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.CCN1C[C@H](CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride?
The InChIKey is CUIFWWKCKUUEIO-BZXNUICTSA-N. The full InChI is InChI=1S/2C24H30N2O2.C24H18O7.ClH.H2O/c2*1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;25-19(16-10-4-1-5-11-16)20(30-23(28)17-12-6-2-7-13-17)21(22(26)27)31-24(29)18-14-8-3-9-15-18;;/h2*3-12,22H,2,13-19H2,1H3;1-15,20-21H,(H,26,27);1H;1H2/t2*22-;20-,21+;;/m001../s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride?
(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride has a molecular weight of 1229.91 g/mol, XLogP of 9.35, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-oxo-4-phenylbutanoic acid;bis((4R)-1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one);hydrate;hydrochloride is sourced from PubChem (CID 162083832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).