ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate

C24H40N2O8S2 — CID 162425971

IUPACethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate
SMILESC=C(CSCCOC(=O)NCCCCCCNC(=O)OCCSCC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H40N2O8S2/c1-5-31-21(27)19(3)17-35-15-13-33-23(29)25-11-9-7-8-10-12-26-24(30)34-14-16-36-18-20(4)22(28)32-6-2/h3-18H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyFJYQICCMHICFMM-UHFFFAOYSA-N
MW548.72 g/mol
LogP3.70
Rot. Bonds21

About ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate

ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate (PubChem CID 162425971) has the molecular formula C24H40N2O8S2 and a molecular weight of 548.72 g/mol. Its IUPAC name is ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate
PubChem CID162425971
Molecular FormulaC24H40N2O8S2
Molecular Weight548.72 g/mol
Exact Mass548.22
IUPAC Nameethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate
SMILESC=C(CSCCOC(=O)NCCCCCCNC(=O)OCCSCC(=C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H40N2O8S2/c1-5-31-21(27)19(3)17-35-15-13-33-23(29)25-11-9-7-8-10-12-26-24(30)34-14-16-36-18-20(4)22(28)32-6-2/h3-18H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyFJYQICCMHICFMM-UHFFFAOYSA-N
XLogP3.70
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate with MolForge

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Related Compounds

2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
ethyl N-(6-bromohexyl)carbamate
CID 87279639
azane;octyl N-octylcarbamate
CID 175531380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate (CID 162425971) is ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate is C=C(CSCCOC(=O)NCCCCCCNC(=O)OCCSCC(=C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?
The InChIKey is FJYQICCMHICFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O8S2/c1-5-31-21(27)19(3)17-35-15-13-33-23(29)25-11-9-7-8-10-12-26-24(30)34-14-16-36-18-20(4)22(28)32-6-2/h3-18H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?
ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate has a molecular weight of 548.72 g/mol, XLogP of 3.70, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethylsulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 162425971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).