prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate

C42H74N4O12 — CID 58225453

IUPACprop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
SMILESC=CCOC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OCCCCCCCC)C(=O)OCC=C)NC(=O)OCCCCCCCC
InChIInChI=1S/C42H74N4O12/c1-5-9-11-13-15-21-31-57-41(51)45-35(37(47)53-29-7-3)25-17-19-27-43-39(49)55-33-23-24-34-56-40(50)44-28-20-18-26-36(38(48)54-30-8-4)46-42(52)58-32-22-16-14-12-10-6-2/h7-8,35-36H,3-6,9-34H2,1-2H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyAMIOZBFKOHNFMX-UHFFFAOYSA-N
MW827.07 g/mol
LogP7.93
Rot. Bonds37

About prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate

prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate (PubChem CID 58225453) has the molecular formula C42H74N4O12 and a molecular weight of 827.07 g/mol. Its IUPAC name is prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
PubChem CID58225453
Molecular FormulaC42H74N4O12
Molecular Weight827.07 g/mol
Exact Mass826.53
IUPAC Nameprop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
SMILESC=CCOC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OCCCCCCCC)C(=O)OCC=C)NC(=O)OCCCCCCCC
InChIInChI=1S/C42H74N4O12/c1-5-9-11-13-15-21-31-57-41(51)45-35(37(47)53-29-7-3)25-17-19-27-43-39(49)55-33-23-24-34-56-40(50)44-28-20-18-26-36(38(48)54-30-8-4)46-42(52)58-32-22-16-14-12-10-6-2/h7-8,35-36H,3-6,9-34H2,1-2H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyAMIOZBFKOHNFMX-UHFFFAOYSA-N
XLogP7.93
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
formic acid;methane;2-(octoxycarbonylamino)-6-[4-[5-(octoxycarbonylamino)pentylcarbamoyloxy]butoxycarbonylamino]hexanoic acid;prop-2-enyl formate;prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[5-(octoxycarbonylamino)pentylcarbamoyloxy]butoxycarbonylamino]hexanoate
CID 157284155
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603854
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
hexyl N-tetradecylcarbamate
CID 91739120
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate?
The IUPAC name of prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate (CID 58225453) is prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate.
What is the SMILES notation for prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate?
The canonical SMILES for prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate is C=CCOC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OCCCCCCCC)C(=O)OCC=C)NC(=O)OCCCCCCCC.
What is the InChIKey of prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate?
The InChIKey is AMIOZBFKOHNFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N4O12/c1-5-9-11-13-15-21-31-57-41(51)45-35(37(47)53-29-7-3)25-17-19-27-43-39(49)55-33-23-24-34-56-40(50)44-28-20-18-26-36(38(48)54-30-8-4)46-42(52)58-32-22-16-14-12-10-6-2/h7-8,35-36H,3-6,9-34H2,1-2H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52).
What are the key properties of prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate?
prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate has a molecular weight of 827.07 g/mol, XLogP of 7.93, 37 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate is sourced from PubChem (CID 58225453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).