(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

C33H34N2O4 — CID 16730024

IUPAC(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C33H34N2O4/c36-28-18-16-25(17-19-28)21-30-32(38)31(37)29(20-24-10-4-1-5-11-24)34(22-26-12-6-2-7-13-26)33(39)35(30)23-27-14-8-3-9-15-27/h1-19,29-32,36-38H,20-23H2/t29-,30-,31+,32+/m1/s1
InChIKeyRFKLGJGVTSSVEK-ZRTHHSRSSA-N
MW522.65 g/mol
LogP4.77
Rot. Bonds8

About (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one (PubChem CID 16730024) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
PubChem CID16730024
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C33H34N2O4/c36-28-18-16-25(17-19-28)21-30-32(38)31(37)29(20-24-10-4-1-5-11-24)34(22-26-12-6-2-7-13-26)33(39)35(30)23-27-14-8-3-9-15-27/h1-19,29-32,36-38H,20-23H2/t29-,30-,31+,32+/m1/s1
InChIKeyRFKLGJGVTSSVEK-ZRTHHSRSSA-N
XLogP4.77
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one (CID 16730024) is (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one is O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(O)cc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The InChIKey is RFKLGJGVTSSVEK-ZRTHHSRSSA-N. The full InChI is InChI=1S/C33H34N2O4/c36-28-18-16-25(17-19-28)21-30-32(38)31(37)29(20-24-10-4-1-5-11-24)34(22-26-12-6-2-7-13-26)33(39)35(30)23-27-14-8-3-9-15-27/h1-19,29-32,36-38H,20-23H2/t29-,30-,31+,32+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one has a molecular weight of 522.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 16730024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).