[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid

C22H26N4O5 — CID 87987920

IUPAC[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)C#N)N(C(=O)O)[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C
InChIInChI=1S/C22H26N4O5/c1-4-5-11-16(20(28)18(27)13-23)26(22(29)30)17(14(2)3)12-19-24-25-21(31-19)15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-12H2,1-3H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyDMJOBGYMTKLCDE-DLBZAZTESA-N
MW426.47 g/mol
LogP3.50
Rot. Bonds11

About [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid

[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid (PubChem CID 87987920) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid
PubChem CID87987920
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)C#N)N(C(=O)O)[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C
InChIInChI=1S/C22H26N4O5/c1-4-5-11-16(20(28)18(27)13-23)26(22(29)30)17(14(2)3)12-19-24-25-21(31-19)15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-12H2,1-3H3,(H,29,30)/t16-,17+/m0/s1
InChIKeyDMJOBGYMTKLCDE-DLBZAZTESA-N
XLogP3.50
TPSA137.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-1-cyano-6-methyl-1,2-dioxo-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propylheptan-3-yl]carbamic acid
CID 91098116
[(3S)-1-cyano-4,4-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]-[(2S)-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]carbamic acid
CID 87987304
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-amine
CID 84671547
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-1-one
CID 148946555
1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118239127
3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
CID 82132778
[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 142212300
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)hexan-2-yl]formamide
CID 23586812
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
2-[di(propan-2-yloxy)phosphorylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 176515717
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pentanamide
CID 110320370

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid?
The IUPAC name of [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid (CID 87987920) is [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)C#N)N(C(=O)O)[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C.
What is the InChIKey of [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid?
The InChIKey is DMJOBGYMTKLCDE-DLBZAZTESA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-5-11-16(20(28)18(27)13-23)26(22(29)30)17(14(2)3)12-19-24-25-21(31-19)15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-12H2,1-3H3,(H,29,30)/t16-,17+/m0/s1.
What are the key properties of [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid?
[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid has a molecular weight of 426.47 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 87987920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).