(6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C32H38N4O4 — CID 56926268

IUPAC(6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C32H38N4O4/c1-36-23-30(37)35-27(21-24-11-4-2-5-12-24)31(38)34-18-10-16-26-15-8-9-17-29(26)40-20-19-33-28(32(36)39)22-25-13-6-3-7-14-25/h2-9,11-15,17,27-28,33H,10,16,18-23H2,1H3,(H,34,38)(H,35,37)/t27-,28+/m1/s1
InChIKeyBZIKCOOHXAVETB-IZLXSDGUSA-N
MW542.68 g/mol
LogP2.51
Rot. Bonds4

About (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 56926268) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID56926268
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name(6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C32H38N4O4/c1-36-23-30(37)35-27(21-24-11-4-2-5-12-24)31(38)34-18-10-16-26-15-8-9-17-29(26)40-20-19-33-28(32(36)39)22-25-13-6-3-7-14-25/h2-9,11-15,17,27-28,33H,10,16,18-23H2,1H3,(H,34,38)(H,35,37)/t27-,28+/m1/s1
InChIKeyBZIKCOOHXAVETB-IZLXSDGUSA-N
XLogP2.51
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 56926268) is (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is BZIKCOOHXAVETB-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-36-23-30(37)35-27(21-24-11-4-2-5-12-24)31(38)34-18-10-16-26-15-8-9-17-29(26)40-20-19-33-28(32(36)39)22-25-13-6-3-7-14-25/h2-9,11-15,17,27-28,33H,10,16,18-23H2,1H3,(H,34,38)(H,35,37)/t27-,28+/m1/s1.
What are the key properties of (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 542.68 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12R)-6,12-dibenzyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 56926268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).