(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate

C36H59N7O10 — CID 161112827

IUPAC(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate
SMILESCOC(=O)CNCc1noc(C(CCCC2CCCCC2)CC(=O)NO)n1.COC(=O)CNCc1noc([C@H](CCCC2CCCCC2)CC(=O)O)n1
InChIInChI=1S/C18H30N4O5.C18H29N3O5/c1-26-17(24)12-19-11-15-20-18(27-22-15)14(10-16(23)21-25)9-5-8-13-6-3-2-4-7-13;1-25-17(24)12-19-11-15-20-18(26-21-15)14(10-16(22)23)9-5-8-13-6-3-2-4-7-13/h13-14,19,25H,2-12H2,1H3,(H,21,23);13-14,19H,2-12H2,1H3,(H,22,23)/t;14-/m.1/s1
InChIKeyUJXRBFJEBRBMRX-KSLSDJDQSA-N
MW749.91 g/mol
LogP4.70
Rot. Bonds22

About (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate

(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate (PubChem CID 161112827) has the molecular formula C36H59N7O10 and a molecular weight of 749.91 g/mol. Its IUPAC name is (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate.

Molecular Properties

Compound Name(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate
PubChem CID161112827
Molecular FormulaC36H59N7O10
Molecular Weight749.91 g/mol
Exact Mass749.43
IUPAC Name(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate
SMILESCOC(=O)CNCc1noc(C(CCCC2CCCCC2)CC(=O)NO)n1.COC(=O)CNCc1noc([C@H](CCCC2CCCCC2)CC(=O)O)n1
InChIInChI=1S/C18H30N4O5.C18H29N3O5/c1-26-17(24)12-19-11-15-20-18(27-22-15)14(10-16(23)21-25)9-5-8-13-6-3-2-4-7-13;1-25-17(24)12-19-11-15-20-18(26-21-15)14(10-16(22)23)9-5-8-13-6-3-2-4-7-13/h13-14,19,25H,2-12H2,1H3,(H,21,23);13-14,19H,2-12H2,1H3,(H,22,23)/t;14-/m.1/s1
InChIKeyUJXRBFJEBRBMRX-KSLSDJDQSA-N
XLogP4.70
TPSA241.13 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate?
The IUPAC name of (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate (CID 161112827) is (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate.
What is the SMILES notation for (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate?
The canonical SMILES for (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate is COC(=O)CNCc1noc(C(CCCC2CCCCC2)CC(=O)NO)n1.COC(=O)CNCc1noc([C@H](CCCC2CCCCC2)CC(=O)O)n1.
What is the InChIKey of (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate?
The InChIKey is UJXRBFJEBRBMRX-KSLSDJDQSA-N. The full InChI is InChI=1S/C18H30N4O5.C18H29N3O5/c1-26-17(24)12-19-11-15-20-18(27-22-15)14(10-16(23)21-25)9-5-8-13-6-3-2-4-7-13;1-25-17(24)12-19-11-15-20-18(26-21-15)14(10-16(22)23)9-5-8-13-6-3-2-4-7-13/h13-14,19,25H,2-12H2,1H3,(H,21,23);13-14,19H,2-12H2,1H3,(H,22,23)/t;14-/m.1/s1.
What are the key properties of (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate?
(3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate has a molecular weight of 749.91 g/mol, XLogP of 4.70, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-cyclohexyl-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid;methyl 2-[[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methylamino]acetate is sourced from PubChem (CID 161112827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).