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

C46H45N2O7P — CID 16730026

IUPAC(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)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)(Oc3ccccc3)Oc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C46H45N2O7P/c49-44-42(30-35-16-6-1-7-17-35)47(32-37-18-8-2-9-19-37)46(51)48(33-38-20-10-3-11-21-38)43(45(44)50)31-36-26-28-39(29-27-36)53-34-56(52,54-40-22-12-4-13-23-40)55-41-24-14-5-15-25-41/h1-29,42-45,49-50H,30-34H2/t42-,43-,44+,45+/m1/s1
InChIKeyBUAUUXDCJIPHCI-IRJAKFTQSA-N
MW768.85 g/mol
LogP8.76
Rot. Bonds15

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

(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 16730026) has the molecular formula C46H45N2O7P and a molecular weight of 768.85 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID16730026
Molecular FormulaC46H45N2O7P
Molecular Weight768.85 g/mol
Exact Mass768.30
IUPAC Name(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)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)(Oc3ccccc3)Oc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C46H45N2O7P/c49-44-42(30-35-16-6-1-7-17-35)47(32-37-18-8-2-9-19-37)46(51)48(33-38-20-10-3-11-21-38)43(45(44)50)31-36-26-28-39(29-27-36)53-34-56(52,54-40-22-12-4-13-23-40)55-41-24-14-5-15-25-41/h1-29,42-45,49-50H,30-34H2/t42-,43-,44+,45+/m1/s1
InChIKeyBUAUUXDCJIPHCI-IRJAKFTQSA-N
XLogP8.76
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 58.76
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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (CID 16730026) is (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)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)(Oc3ccccc3)Oc3ccccc3)cc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is BUAUUXDCJIPHCI-IRJAKFTQSA-N. The full InChI is InChI=1S/C46H45N2O7P/c49-44-42(30-35-16-6-1-7-17-35)47(32-37-18-8-2-9-19-37)46(51)48(33-38-20-10-3-11-21-38)43(45(44)50)31-36-26-28-39(29-27-36)53-34-56(52,54-40-22-12-4-13-23-40)55-41-24-14-5-15-25-41/h1-29,42-45,49-50H,30-34H2/t42-,43-,44+,45+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1,3,4-tribenzyl-7-[[4-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 768.85 g/mol, XLogP of 8.76, 15 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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 16730026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).