2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C25H36N2O5S2 — CID 118638395

IUPAC2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCN(CCN(C)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O5S2/c1-24(2,3)32-23(30)27(5)15-14-26(4)18-10-12-19(13-11-18)31-25(22(28)29,20-8-6-16-33-20)21-9-7-17-34-21/h6-9,16-19H,10-15H2,1-5H3,(H,28,29)
InChIKeyLMQODTZZYSWIMD-UHFFFAOYSA-N
MW508.71 g/mol
LogP5.26
Rot. Bonds9

About 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 118638395) has the molecular formula C25H36N2O5S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
PubChem CID118638395
Molecular FormulaC25H36N2O5S2
Molecular Weight508.71 g/mol
Exact Mass508.21
IUPAC Name2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCN(CCN(C)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O5S2/c1-24(2,3)32-23(30)27(5)15-14-26(4)18-10-12-19(13-11-18)31-25(22(28)29,20-8-6-16-33-20)21-9-7-17-34-21/h6-9,16-19H,10-15H2,1-5H3,(H,28,29)
InChIKeyLMQODTZZYSWIMD-UHFFFAOYSA-N
XLogP5.26
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The IUPAC name of 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 118638395) is 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.
What is the SMILES notation for 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The canonical SMILES for 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CN(CCN(C)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The InChIKey is LMQODTZZYSWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5S2/c1-24(2,3)32-23(30)27(5)15-14-26(4)18-10-12-19(13-11-18)31-25(22(28)29,20-8-6-16-33-20)21-9-7-17-34-21/h6-9,16-19H,10-15H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 508.71 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 118638395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).