(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C22H35N5O5S — CID 69430905

IUPAC(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cn[nH]c2)no1
InChIInChI=1S/C22H35N5O5S/c1-22(2,3)19(21(28)29)17(11-7-10-15-8-5-4-6-9-15)20-26-18(27-32-20)14-25-33(30,31)16-12-23-24-13-16/h12-13,15,17,19,25H,4-11,14H2,1-3H3,(H,23,24)(H,28,29)/t17-,19?/m1/s1
InChIKeyREHQFPIOGVFPNB-DUSLRRAJSA-N
MW481.62 g/mol
LogP3.85
Rot. Bonds11

About (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69430905) has the molecular formula C22H35N5O5S and a molecular weight of 481.62 g/mol. Its IUPAC name is (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69430905
Molecular FormulaC22H35N5O5S
Molecular Weight481.62 g/mol
Exact Mass481.24
IUPAC Name(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cn[nH]c2)no1
InChIInChI=1S/C22H35N5O5S/c1-22(2,3)19(21(28)29)17(11-7-10-15-8-5-4-6-9-15)20-26-18(27-32-20)14-25-33(30,31)16-12-23-24-13-16/h12-13,15,17,19,25H,4-11,14H2,1-3H3,(H,23,24)(H,28,29)/t17-,19?/m1/s1
InChIKeyREHQFPIOGVFPNB-DUSLRRAJSA-N
XLogP3.85
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69430905) is (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CC(C)(C)C(C(=O)O)[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cn[nH]c2)no1.
What is the InChIKey of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is REHQFPIOGVFPNB-DUSLRRAJSA-N. The full InChI is InChI=1S/C22H35N5O5S/c1-22(2,3)19(21(28)29)17(11-7-10-15-8-5-4-6-9-15)20-26-18(27-32-20)14-25-33(30,31)16-12-23-24-13-16/h12-13,15,17,19,25H,4-11,14H2,1-3H3,(H,23,24)(H,28,29)/t17-,19?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 481.62 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-[(1H-pyrazol-4-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69430905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).