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

C48H49N2O7P — CID 16730025

IUPAC(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C48H49N2O7P/c51-46-44(30-37-16-6-1-7-17-37)49(32-39-18-8-2-9-19-39)48(53)50(33-40-20-10-3-11-21-40)45(47(46)52)31-38-26-28-43(29-27-38)55-36-58(54,56-34-41-22-12-4-13-23-41)57-35-42-24-14-5-15-25-42/h1-29,44-47,51-52H,30-36H2/t44-,45-,46+,47+/m1/s1
InChIKeyTZKMHDRUVLBNBN-XEOVLGQKSA-N
MW796.90 g/mol
LogP9.03
Rot. Bonds17

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

(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 16730025) has the molecular formula C48H49N2O7P and a molecular weight of 796.90 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID16730025
Molecular FormulaC48H49N2O7P
Molecular Weight796.90 g/mol
Exact Mass796.33
IUPAC Name(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESO=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C48H49N2O7P/c51-46-44(30-37-16-6-1-7-17-37)49(32-39-18-8-2-9-19-39)48(53)50(33-40-20-10-3-11-21-40)45(47(46)52)31-38-26-28-43(29-27-38)55-36-58(54,56-34-41-22-12-4-13-23-41)57-35-42-24-14-5-15-25-42/h1-29,44-47,51-52H,30-36H2/t44-,45-,46+,47+/m1/s1
InChIKeyTZKMHDRUVLBNBN-XEOVLGQKSA-N
XLogP9.03
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (CID 16730025) is (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is TZKMHDRUVLBNBN-XEOVLGQKSA-N. The full InChI is InChI=1S/C48H49N2O7P/c51-46-44(30-37-16-6-1-7-17-37)49(32-39-18-8-2-9-19-39)48(53)50(33-40-20-10-3-11-21-40)45(47(46)52)31-38-26-28-43(29-27-38)55-36-58(54,56-34-41-22-12-4-13-23-41)57-35-42-24-14-5-15-25-42/h1-29,44-47,51-52H,30-36H2/t44-,45-,46+,47+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 796.90 g/mol, XLogP of 9.03, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 16730025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).