(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone

C32H28N4O6 — CID 21457258

IUPAC(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
SMILESO=C1N[C@@H](Cc2ccccc2)COC(=O)c2cccc(n2)C(=O)OC[C@@H](Cc2ccccc2)NC(=O)c2cccc1n2
InChIInChI=1S/C32H28N4O6/c37-29-25-13-7-14-26(35-25)30(38)34-24(18-22-11-5-2-6-12-22)20-42-32(40)28-16-8-15-27(36-28)31(39)41-19-23(33-29)17-21-9-3-1-4-10-21/h1-16,23-24H,17-20H2,(H,33,37)(H,34,38)/t23-,24+
InChIKeyFZXZSMOWDAJWEB-PSWAGMNNSA-N
MW564.60 g/mol
LogP3.19
Rot. Bonds4

About (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone

(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone (PubChem CID 21457258) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone.

Molecular Properties

Compound Name(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
PubChem CID21457258
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
SMILESO=C1N[C@@H](Cc2ccccc2)COC(=O)c2cccc(n2)C(=O)OC[C@@H](Cc2ccccc2)NC(=O)c2cccc1n2
InChIInChI=1S/C32H28N4O6/c37-29-25-13-7-14-26(35-25)30(38)34-24(18-22-11-5-2-6-12-22)20-42-32(40)28-16-8-15-27(36-28)31(39)41-19-23(33-29)17-21-9-3-1-4-10-21/h1-16,23-24H,17-20H2,(H,33,37)(H,34,38)/t23-,24+
InChIKeyFZXZSMOWDAJWEB-PSWAGMNNSA-N
XLogP3.19
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
The IUPAC name of (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone (CID 21457258) is (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone.
What is the SMILES notation for (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
The canonical SMILES for (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone is O=C1N[C@@H](Cc2ccccc2)COC(=O)c2cccc(n2)C(=O)OC[C@@H](Cc2ccccc2)NC(=O)c2cccc1n2.
What is the InChIKey of (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
The InChIKey is FZXZSMOWDAJWEB-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H28N4O6/c37-29-25-13-7-14-26(35-25)30(38)34-24(18-22-11-5-2-6-12-22)20-42-32(40)28-16-8-15-27(36-28)31(39)41-19-23(33-29)17-21-9-3-1-4-10-21/h1-16,23-24H,17-20H2,(H,33,37)(H,34,38)/t23-,24+.
What are the key properties of (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone?
(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone has a molecular weight of 564.60 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone is sourced from PubChem (CID 21457258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).