[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate

C28H46N2O8 — CID 158609118

IUPAC[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)CCOC(=O)NC1CCCC(C)(CNC(=O)OCCC(C)(CC)COC(=O)C=C)C1
InChIInChI=1S/C28H46N2O8/c1-7-23(31)37-18-21(4)12-15-35-26(34)30-22-11-10-13-28(6,17-22)19-29-25(33)36-16-14-27(5,9-3)20-38-24(32)8-2/h7-8,21-22H,1-2,9-20H2,3-6H3,(H,29,33)(H,30,34)
InChIKeyHWPLJTBKLFFUMO-UHFFFAOYSA-N
MW538.68 g/mol
LogP4.68
Rot. Bonds16

About [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate

[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate (PubChem CID 158609118) has the molecular formula C28H46N2O8 and a molecular weight of 538.68 g/mol. Its IUPAC name is [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate
PubChem CID158609118
Molecular FormulaC28H46N2O8
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC Name[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)CCOC(=O)NC1CCCC(C)(CNC(=O)OCCC(C)(CC)COC(=O)C=C)C1
InChIInChI=1S/C28H46N2O8/c1-7-23(31)37-18-21(4)12-15-35-26(34)30-22-11-10-13-28(6,17-22)19-29-25(33)36-16-14-27(5,9-3)20-38-24(32)8-2/h7-8,21-22H,1-2,9-20H2,3-6H3,(H,29,33)(H,30,34)
InChIKeyHWPLJTBKLFFUMO-UHFFFAOYSA-N
XLogP4.68
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate?
The IUPAC name of [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate (CID 158609118) is [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate?
The canonical SMILES for [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate is C=CC(=O)OCC(C)CCOC(=O)NC1CCCC(C)(CNC(=O)OCCC(C)(CC)COC(=O)C=C)C1.
What is the InChIKey of [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate?
The InChIKey is HWPLJTBKLFFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O8/c1-7-23(31)37-18-21(4)12-15-35-26(34)30-22-11-10-13-28(6,17-22)19-29-25(33)36-16-14-27(5,9-3)20-38-24(32)8-2/h7-8,21-22H,1-2,9-20H2,3-6H3,(H,29,33)(H,30,34).
What are the key properties of [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate?
[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate has a molecular weight of 538.68 g/mol, XLogP of 4.68, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate is sourced from PubChem (CID 158609118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).