[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate

C28H36N2O5S2 — CID 25141363

IUPAC[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate
SMILESO=C(NCc1ccccn1)OCC1CCCC2(CC3(CC(COCc4ccccc4)O2)SCCCS3)O1
InChIInChI=1S/C28H36N2O5S2/c31-26(30-17-23-10-4-5-13-29-23)33-20-24-11-6-12-27(34-24)21-28(36-14-7-15-37-28)16-25(35-27)19-32-18-22-8-2-1-3-9-22/h1-5,8-10,13,24-25H,6-7,11-12,14-21H2,(H,30,31)
InChIKeyPFMDVTANXKGMFB-UHFFFAOYSA-N
MW544.74 g/mol
LogP5.54
Rot. Bonds8

About [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate

[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate (PubChem CID 25141363) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate
PubChem CID25141363
Molecular FormulaC28H36N2O5S2
Molecular Weight544.74 g/mol
Exact Mass544.21
IUPAC Name[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate
SMILESO=C(NCc1ccccn1)OCC1CCCC2(CC3(CC(COCc4ccccc4)O2)SCCCS3)O1
InChIInChI=1S/C28H36N2O5S2/c31-26(30-17-23-10-4-5-13-29-23)33-20-24-11-6-12-27(34-24)21-28(36-14-7-15-37-28)16-25(35-27)19-32-18-22-8-2-1-3-9-22/h1-5,8-10,13,24-25H,6-7,11-12,14-21H2,(H,30,31)
InChIKeyPFMDVTANXKGMFB-UHFFFAOYSA-N
XLogP5.54
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5S,14S)-14-(phenylmethoxymethyl)-3-prop-2-ynyl-4,15-dioxa-8,12-dithiadispiro[4.1.57.35]pentadecane
CID 11596570
[4-(chloromethyl)phenyl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 143186995
1-[4-[2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]-2-pyridinyl]-3-(pyridin-2-ylmethyl)urea
CID 66971598
[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 11679201
[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 11679182
benzyl 2-hydroxy-1-(2-pyridin-2-ylethyl)cyclopentane-1-carboxylate
CID 68787107
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
(2S,4R,6S,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11202743
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102483787
2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol
CID 158052260
5-(pyridin-2-ylmethoxymethyl)oxolane-2-carboxylic acid
CID 83213949

Frequently Asked Questions

What is the IUPAC name of [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate (CID 25141363) is [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate is O=C(NCc1ccccn1)OCC1CCCC2(CC3(CC(COCc4ccccc4)O2)SCCCS3)O1.
What is the InChIKey of [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is PFMDVTANXKGMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S2/c31-26(30-17-23-10-4-5-13-29-23)33-20-24-11-6-12-27(34-24)21-28(36-14-7-15-37-28)16-25(35-27)19-32-18-22-8-2-1-3-9-22/h1-5,8-10,13,24-25H,6-7,11-12,14-21H2,(H,30,31).
What are the key properties of [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 544.74 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 25141363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).