(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one

C33H33BrN2O4 — CID 21146999

IUPAC(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1N(Cc2cccc(O)c2)[C@@H]([C@@H](Br)Cc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIInChI=1S/C33H33BrN2O4/c34-29(19-23-9-3-1-4-10-23)31-32(39)30(20-24-11-5-2-6-12-24)35(21-25-13-7-15-27(37)17-25)33(40)36(31)22-26-14-8-16-28(38)18-26/h1-18,29-32,37-39H,19-22H2/t29-,30+,31-,32+/m0/s1
InChIKeySPIRPFZSFUSALD-MLMSKLGMSA-N
MW601.54 g/mol
LogP5.88
Rot. Bonds9

About (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one

(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one (PubChem CID 21146999) has the molecular formula C33H33BrN2O4 and a molecular weight of 601.54 g/mol. Its IUPAC name is (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
PubChem CID21146999
Molecular FormulaC33H33BrN2O4
Molecular Weight601.54 g/mol
Exact Mass600.16
IUPAC Name(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
SMILESO=C1N(Cc2cccc(O)c2)[C@@H]([C@@H](Br)Cc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIInChI=1S/C33H33BrN2O4/c34-29(19-23-9-3-1-4-10-23)31-32(39)30(20-24-11-5-2-6-12-24)35(21-25-13-7-15-27(37)17-25)33(40)36(31)22-26-14-8-16-28(38)18-26/h1-18,29-32,37-39H,19-22H2/t29-,30+,31-,32+/m0/s1
InChIKeySPIRPFZSFUSALD-MLMSKLGMSA-N
XLogP5.88
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one (CID 21146999) is (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one is O=C1N(Cc2cccc(O)c2)[C@@H]([C@@H](Br)Cc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1.
What is the InChIKey of (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is SPIRPFZSFUSALD-MLMSKLGMSA-N. The full InChI is InChI=1S/C33H33BrN2O4/c34-29(19-23-9-3-1-4-10-23)31-32(39)30(20-24-11-5-2-6-12-24)35(21-25-13-7-15-27(37)17-25)33(40)36(31)22-26-14-8-16-28(38)18-26/h1-18,29-32,37-39H,19-22H2/t29-,30+,31-,32+/m0/s1.
What are the key properties of (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one?
(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 601.54 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 21146999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).