(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

C43H58N2O3 — CID 5327195

IUPAC(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILESO=C1N(CCC23CC4CC(CC(C4)C2)C3)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H58N2O3/c46-39-37(21-29-7-3-1-4-8-29)44(13-11-42-23-31-15-32(24-42)17-33(16-31)25-42)41(48)45(38(40(39)47)22-30-9-5-2-6-10-30)14-12-43-26-34-18-35(27-43)20-36(19-34)28-43/h1-10,31-40,46-47H,11-28H2/t31?,32?,33?,34?,35?,36?,37-,38-,39+,40+,42?,43?/m1/s1
InChIKeyYYENRTDDXNTDMK-LSHQIPOWSA-N
MW650.95 g/mol
LogP7.88
Rot. Bonds10

About (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 5327195) has the molecular formula C43H58N2O3 and a molecular weight of 650.95 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID5327195
Molecular FormulaC43H58N2O3
Molecular Weight650.95 g/mol
Exact Mass650.44
IUPAC Name(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILESO=C1N(CCC23CC4CC(CC(C4)C2)C3)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H58N2O3/c46-39-37(21-29-7-3-1-4-8-29)44(13-11-42-23-31-15-32(24-42)17-33(16-31)25-42)41(48)45(38(40(39)47)22-30-9-5-2-6-10-30)14-12-43-26-34-18-35(27-43)20-36(19-34)28-43/h1-10,31-40,46-47H,11-28H2/t31?,32?,33?,34?,35?,36?,37-,38-,39+,40+,42?,43?/m1/s1
InChIKeyYYENRTDDXNTDMK-LSHQIPOWSA-N
XLogP7.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one (CID 5327195) is (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is O=C1N(CCC23CC4CC(CC(C4)C2)C3)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is YYENRTDDXNTDMK-LSHQIPOWSA-N. The full InChI is InChI=1S/C43H58N2O3/c46-39-37(21-29-7-3-1-4-8-29)44(13-11-42-23-31-15-32(24-42)17-33(16-31)25-42)41(48)45(38(40(39)47)22-30-9-5-2-6-10-30)14-12-43-26-34-18-35(27-43)20-36(19-34)28-43/h1-10,31-40,46-47H,11-28H2/t31?,32?,33?,34?,35?,36?,37-,38-,39+,40+,42?,43?/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 650.95 g/mol, XLogP of 7.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 5327195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).