trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol

C40H50N2O6 — CID 12072329

IUPACtrans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol
SMILESOC1CO[C@@H](COCc2ccccc2)[C@H](COCc2ccccc2)OCC(O)CN(Cc2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C40H50N2O6/c43-37-25-41(23-33-13-5-1-6-14-33)21-22-42(24-34-15-7-2-8-16-34)26-38(44)30-48-40(32-46-28-36-19-11-4-12-20-36)39(47-29-37)31-45-27-35-17-9-3-10-18-35/h1-20,37-40,43-44H,21-32H2/t37?,38?,39-,40-/m0/s1
InChIKeyAOEVOLZQMQAAAG-XSCWVFDWSA-N
MW654.85 g/mol
LogP4.93
Rot. Bonds12

About trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol

trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol (PubChem CID 12072329) has the molecular formula C40H50N2O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol.

Molecular Properties

Compound Nametrans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol
PubChem CID12072329
Molecular FormulaC40H50N2O6
Molecular Weight654.85 g/mol
Exact Mass654.37
IUPAC Nametrans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol
SMILESOC1CO[C@@H](COCc2ccccc2)[C@H](COCc2ccccc2)OCC(O)CN(Cc2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C40H50N2O6/c43-37-25-41(23-33-13-5-1-6-14-33)21-22-42(24-34-15-7-2-8-16-34)26-38(44)30-48-40(32-46-28-36-19-11-4-12-20-36)39(47-29-37)31-45-27-35-17-9-3-10-18-35/h1-20,37-40,43-44H,21-32H2/t37?,38?,39-,40-/m0/s1
InChIKeyAOEVOLZQMQAAAG-XSCWVFDWSA-N
XLogP4.93
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol?
The IUPAC name of trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol (CID 12072329) is trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol.
What is the SMILES notation for trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol?
The canonical SMILES for trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol is OC1CO[C@@H](COCc2ccccc2)[C@H](COCc2ccccc2)OCC(O)CN(Cc2ccccc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol?
The InChIKey is AOEVOLZQMQAAAG-XSCWVFDWSA-N. The full InChI is InChI=1S/C40H50N2O6/c43-37-25-41(23-33-13-5-1-6-14-33)21-22-42(24-34-15-7-2-8-16-34)26-38(44)30-48-40(32-46-28-36-19-11-4-12-20-36)39(47-29-37)31-45-27-35-17-9-3-10-18-35/h1-20,37-40,43-44H,21-32H2/t37?,38?,39-,40-/m0/s1.
What are the key properties of trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol?
trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol has a molecular weight of 654.85 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-8,11-dibenzyl-2,3-bis(phenylmethoxymethyl)-1,4-dioxa-8,11-diazacyclotetradecane-6,13-diol is sourced from PubChem (CID 12072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).