tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane

C117H161N21O25S — CID 167705013

IUPACtris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane
SMILESC.C.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccccn3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3cccs3)n2)[C@H]1NC(C)=O
InChIInChI=1S/3C24H32N4O5.C22H29N5O5.C21H28N4O5S.2CH4/c3*1-5-18(6-2)32-20-12-17(24(30)31)11-19(22(20)26-15(4)29)25-13-21-27-23(33-28-21)16-9-7-14(3)8-10-16;1-4-15(5-2)31-18-11-14(22(29)30)10-17(20(18)25-13(3)28)24-12-19-26-21(32-27-19)16-8-6-7-9-23-16;1-4-14(5-2)29-16-10-13(21(27)28)9-15(19(16)23-12(3)26)22-11-18-24-20(30-25-18)17-7-6-8-31-17;;/h3*7-10,12,18-20,22,25H,5-6,11,13H2,1-4H3,(H,26,29)(H,30,31);6-9,11,15,17-18,20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30);6-8,10,14-16,19,22H,4-5,9,11H2,1-3H3,(H,23,26)(H,27,28);2*1H4/t3*19-,20+,22+;17-,18+,20+;15-,16+,19+;;/m00000../s1
InChIKeyYYXWFIFIGORPCJ-QGQKVFCASA-N
MW2293.76 g/mol
LogP15.09
Rot. Bonds50

About tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane

tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane (PubChem CID 167705013) has the molecular formula C117H161N21O25S and a molecular weight of 2293.76 g/mol. Its IUPAC name is tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane.

Molecular Properties

Compound Nametris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane
PubChem CID167705013
Molecular FormulaC117H161N21O25S
Molecular Weight2293.76 g/mol
Exact Mass2292.17
IUPAC Nametris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane
SMILESC.C.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccccn3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3cccs3)n2)[C@H]1NC(C)=O
InChIInChI=1S/3C24H32N4O5.C22H29N5O5.C21H28N4O5S.2CH4/c3*1-5-18(6-2)32-20-12-17(24(30)31)11-19(22(20)26-15(4)29)25-13-21-27-23(33-28-21)16-9-7-14(3)8-10-16;1-4-15(5-2)31-18-11-14(22(29)30)10-17(20(18)25-13(3)28)24-12-19-26-21(32-27-19)16-8-6-7-9-23-16;1-4-14(5-2)29-16-10-13(21(27)28)9-15(19(16)23-12(3)26)22-11-18-24-20(30-25-18)17-7-6-8-31-17;;/h3*7-10,12,18-20,22,25H,5-6,11,13H2,1-4H3,(H,26,29)(H,30,31);6-9,11,15,17-18,20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30);6-8,10,14-16,19,22H,4-5,9,11H2,1-3H3,(H,23,26)(H,27,28);2*1H4/t3*19-,20+,22+;17-,18+,20+;15-,16+,19+;;/m00000../s1
InChIKeyYYXWFIFIGORPCJ-QGQKVFCASA-N
XLogP15.09
TPSA645.79 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds50
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002293.76
LogP ≤ 515.09
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

Analyze tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane?
The IUPAC name of tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane (CID 167705013) is tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane.
What is the SMILES notation for tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane?
The canonical SMILES for tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane is C.C.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccc(C)cc3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccccn3)n2)[C@H]1NC(C)=O.CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3cccs3)n2)[C@H]1NC(C)=O.
What is the InChIKey of tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane?
The InChIKey is YYXWFIFIGORPCJ-QGQKVFCASA-N. The full InChI is InChI=1S/3C24H32N4O5.C22H29N5O5.C21H28N4O5S.2CH4/c3*1-5-18(6-2)32-20-12-17(24(30)31)11-19(22(20)26-15(4)29)25-13-21-27-23(33-28-21)16-9-7-14(3)8-10-16;1-4-15(5-2)31-18-11-14(22(29)30)10-17(20(18)25-13(3)28)24-12-19-26-21(32-27-19)16-8-6-7-9-23-16;1-4-14(5-2)29-16-10-13(21(27)28)9-15(19(16)23-12(3)26)22-11-18-24-20(30-25-18)17-7-6-8-31-17;;/h3*7-10,12,18-20,22,25H,5-6,11,13H2,1-4H3,(H,26,29)(H,30,31);6-9,11,15,17-18,20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30);6-8,10,14-16,19,22H,4-5,9,11H2,1-3H3,(H,23,26)(H,27,28);2*1H4/t3*19-,20+,22+;17-,18+,20+;15-,16+,19+;;/m00000../s1.
What are the key properties of tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane?
tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane has a molecular weight of 2293.76 g/mol, XLogP of 15.09, 50 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid);(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylamino]cyclohexene-1-carboxylic acid;methane is sourced from PubChem (CID 167705013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).