(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one

C31H34N6O3 — CID 5327236

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one
SMILESO=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C/C=C/c1cn[nH]c1
InChIInChI=1S/C31H34N6O3/c38-29-27(17-23-9-3-1-4-10-23)36(15-7-13-25-19-32-33-20-25)31(40)37(16-8-14-26-21-34-35-22-26)28(30(29)39)18-24-11-5-2-6-12-24/h1-14,19-22,27-30,38-39H,15-18H2,(H,32,33)(H,34,35)/b13-7+,14-8+/t27-,28-,29+,30+/m1/s1
InChIKeyUZLMEAPBHYEHAC-UNTBESQGSA-N
MW538.65 g/mol
LogP3.54
Rot. Bonds10

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one (PubChem CID 5327236) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one
PubChem CID5327236
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one
SMILESO=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C/C=C/c1cn[nH]c1
InChIInChI=1S/C31H34N6O3/c38-29-27(17-23-9-3-1-4-10-23)36(15-7-13-25-19-32-33-20-25)31(40)37(16-8-14-26-21-34-35-22-26)28(30(29)39)18-24-11-5-2-6-12-24/h1-14,19-22,27-30,38-39H,15-18H2,(H,32,33)(H,34,35)/b13-7+,14-8+/t27-,28-,29+,30+/m1/s1
InChIKeyUZLMEAPBHYEHAC-UNTBESQGSA-N
XLogP3.54
TPSA121.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one (CID 5327236) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one is O=C1N(C/C=C/c2cn[nH]c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C/C=C/c1cn[nH]c1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one?
The InChIKey is UZLMEAPBHYEHAC-UNTBESQGSA-N. The full InChI is InChI=1S/C31H34N6O3/c38-29-27(17-23-9-3-1-4-10-23)36(15-7-13-25-19-32-33-20-25)31(40)37(16-8-14-26-21-34-35-22-26)28(30(29)39)18-24-11-5-2-6-12-24/h1-14,19-22,27-30,38-39H,15-18H2,(H,32,33)(H,34,35)/b13-7+,14-8+/t27-,28-,29+,30+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one has a molecular weight of 538.65 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one is sourced from PubChem (CID 5327236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).