[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C32H48N2O5S2 — CID 69033264

IUPAC[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCCCCCCNCC(=O)OC(C)(C)C)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C32H48N2O5S2/c1-31(2,3)39-28(35)22-33-17-9-7-5-6-8-10-18-34(4)25-21-23-15-16-24(25)29(23)38-30(36)32(37,26-13-11-19-40-26)27-14-12-20-41-27/h11-14,19-20,23-25,29,33,37H,5-10,15-18,21-22H2,1-4H3
InChIKeyRAWSYFKGMMFSQB-UHFFFAOYSA-N
MW604.88 g/mol
LogP5.96
Rot. Bonds16

About [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 69033264) has the molecular formula C32H48N2O5S2 and a molecular weight of 604.88 g/mol. Its IUPAC name is [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID69033264
Molecular FormulaC32H48N2O5S2
Molecular Weight604.88 g/mol
Exact Mass604.30
IUPAC Name[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCCCCCCNCC(=O)OC(C)(C)C)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C32H48N2O5S2/c1-31(2,3)39-28(35)22-33-17-9-7-5-6-8-10-18-34(4)25-21-23-15-16-24(25)29(23)38-30(36)32(37,26-13-11-19-40-26)27-14-12-20-41-27/h11-14,19-20,23-25,29,33,37H,5-10,15-18,21-22H2,1-4H3
InChIKeyRAWSYFKGMMFSQB-UHFFFAOYSA-N
XLogP5.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 69033264) is [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCCCCCCNCC(=O)OC(C)(C)C)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is RAWSYFKGMMFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O5S2/c1-31(2,3)39-28(35)22-33-17-9-7-5-6-8-10-18-34(4)25-21-23-15-16-24(25)29(23)38-30(36)32(37,26-13-11-19-40-26)27-14-12-20-41-27/h11-14,19-20,23-25,29,33,37H,5-10,15-18,21-22H2,1-4H3.
What are the key properties of [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 604.88 g/mol, XLogP of 5.96, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[8-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octyl]amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 69033264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).