[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

C29H42N2O12 — CID 144517457

IUPAC[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC1OC1OC(COC(=O)C=C)COC(=O)C(=C)C
InChIInChI=1S/C29H42N2O12/c1-7-23(32)37-15-21(17-39-26(34)19(3)4)41-28-25(43-28)30-13-11-9-10-12-14-31-29(36)42-22(16-38-24(33)8-2)18-40-27(35)20(5)6/h7-8,21-22,25,28,30H,1-3,5,9-18H2,4,6H3,(H,31,36)
InChIKeyOHNXRCWWCSHULK-UHFFFAOYSA-N
MW610.66 g/mol
LogP2.00
Rot. Bonds23

About [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 144517457) has the molecular formula C29H42N2O12 and a molecular weight of 610.66 g/mol. Its IUPAC name is [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
PubChem CID144517457
Molecular FormulaC29H42N2O12
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC Name[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC1OC1OC(COC(=O)C=C)COC(=O)C(=C)C
InChIInChI=1S/C29H42N2O12/c1-7-23(32)37-15-21(17-39-26(34)19(3)4)41-28-25(43-28)30-13-11-9-10-12-14-31-29(36)42-22(16-38-24(33)8-2)18-40-27(35)20(5)6/h7-8,21-22,25,28,30H,1-3,5,9-18H2,4,6H3,(H,31,36)
InChIKeyOHNXRCWWCSHULK-UHFFFAOYSA-N
XLogP2.00
TPSA177.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (CID 144517457) is [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCCCCCCNC1OC1OC(COC(=O)C=C)COC(=O)C(=C)C.
What is the InChIKey of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The InChIKey is OHNXRCWWCSHULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O12/c1-7-23(32)37-15-21(17-39-26(34)19(3)4)41-28-25(43-28)30-13-11-9-10-12-14-31-29(36)42-22(16-38-24(33)8-2)18-40-27(35)20(5)6/h7-8,21-22,25,28,30H,1-3,5,9-18H2,4,6H3,(H,31,36).
What are the key properties of [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 610.66 g/mol, XLogP of 2.00, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 144517457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).