(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C23H37N5O5S — CID 69430437

IUPAC(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCn1cnc(S(=O)(=O)NCc2noc([C@H](CCCC3(C(C)(C)C)CCCCC3)CC(=O)O)n2)c1
InChIInChI=1S/C23H37N5O5S/c1-22(2,3)23(10-6-5-7-11-23)12-8-9-17(13-20(29)30)21-26-18(27-33-21)14-25-34(31,32)19-15-28(4)16-24-19/h15-17,25H,5-14H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyKXXMXRRNJKMVMY-QGZVFWFLSA-N
MW495.65 g/mol
LogP4.01
Rot. Bonds11

About (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69430437) has the molecular formula C23H37N5O5S and a molecular weight of 495.65 g/mol. Its IUPAC name is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69430437
Molecular FormulaC23H37N5O5S
Molecular Weight495.65 g/mol
Exact Mass495.25
IUPAC Name(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCn1cnc(S(=O)(=O)NCc2noc([C@H](CCCC3(C(C)(C)C)CCCCC3)CC(=O)O)n2)c1
InChIInChI=1S/C23H37N5O5S/c1-22(2,3)23(10-6-5-7-11-23)12-8-9-17(13-20(29)30)21-26-18(27-33-21)14-25-34(31,32)19-15-28(4)16-24-19/h15-17,25H,5-14H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyKXXMXRRNJKMVMY-QGZVFWFLSA-N
XLogP4.01
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69430437) is (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is Cn1cnc(S(=O)(=O)NCc2noc([C@H](CCCC3(C(C)(C)C)CCCCC3)CC(=O)O)n2)c1.
What is the InChIKey of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is KXXMXRRNJKMVMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H37N5O5S/c1-22(2,3)23(10-6-5-7-11-23)12-8-9-17(13-20(29)30)21-26-18(27-33-21)14-25-34(31,32)19-15-28(4)16-24-19/h15-17,25H,5-14H2,1-4H3,(H,29,30)/t17-/m1/s1.
What are the key properties of (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 495.65 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69430437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).