trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone

C28H36N4O7 — CID 101211209

IUPACtrans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)NCCOCCOCCOCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H36N4O7/c33-25-23(19-21-7-3-1-4-8-21)31-27(35)28(36)32-24(20-22-9-5-2-6-10-22)26(34)30-12-14-38-16-18-39-17-15-37-13-11-29-25/h1-10,23-24H,11-20H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKeyAUFCWANGUSIVQI-ZEQRLZLVSA-N
MW540.62 g/mol
LogP-0.26
Rot. Bonds4

About trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone

trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone (PubChem CID 101211209) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone.

Molecular Properties

Compound Nametrans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
PubChem CID101211209
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Nametrans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)NCCOCCOCCOCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H36N4O7/c33-25-23(19-21-7-3-1-4-8-21)31-27(35)28(36)32-24(20-22-9-5-2-6-10-22)26(34)30-12-14-38-16-18-39-17-15-37-13-11-29-25/h1-10,23-24H,11-20H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKeyAUFCWANGUSIVQI-ZEQRLZLVSA-N
XLogP-0.26
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
The IUPAC name of trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone (CID 101211209) is trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone.
What is the SMILES notation for trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
The canonical SMILES for trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone is O=C1N[C@@H](Cc2ccccc2)C(=O)NCCOCCOCCOCCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
The InChIKey is AUFCWANGUSIVQI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N4O7/c33-25-23(19-21-7-3-1-4-8-21)31-27(35)28(36)32-24(20-22-9-5-2-6-10-22)26(34)30-12-14-38-16-18-39-17-15-37-13-11-29-25/h1-10,23-24H,11-20H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t23-,24-/m0/s1.
What are the key properties of trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone has a molecular weight of 540.62 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone is sourced from PubChem (CID 101211209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).