[(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

C22H26N4O5 — CID 91098116

IUPAC[(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
SMILESCCCC([C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)[C@H](NC(=O)O)C(=O)C(=O)C#N
InChIInChI=1S/C22H26N4O5/c1-4-8-15(19(24-22(29)30)20(28)17(27)12-23)16(13(2)3)11-18-25-26-21(31-18)14-9-6-5-7-10-14/h5-7,9-10,13,15-16,19,24H,4,8,11H2,1-3H3,(H,29,30)/t15?,16-,19+/m1/s1
InChIKeyFTFJCXSJZZPFBP-KSBCIKQNSA-N
MW426.47 g/mol
LogP3.27
Rot. Bonds11

About [(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

[(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 (PubChem CID 91098116) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91098116
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[(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
SMILESCCCC([C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)[C@H](NC(=O)O)C(=O)C(=O)C#N
InChIInChI=1S/C22H26N4O5/c1-4-8-15(19(24-22(29)30)20(28)17(27)12-23)16(13(2)3)11-18-25-26-21(31-18)14-9-6-5-7-10-14/h5-7,9-10,13,15-16,19,24H,4,8,11H2,1-3H3,(H,29,30)/t15?,16-,19+/m1/s1
InChIKeyFTFJCXSJZZPFBP-KSBCIKQNSA-N
XLogP3.27
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC([C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)[C@H](NC(=O)O)C(=O)C(=O)C#N.
What is the InChIKey of [(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?
The InChIKey is FTFJCXSJZZPFBP-KSBCIKQNSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-8-15(19(24-22(29)30)20(28)17(27)12-23)16(13(2)3)11-18-25-26-21(31-18)14-9-6-5-7-10-14/h5-7,9-10,13,15-16,19,24H,4,8,11H2,1-3H3,(H,29,30)/t15?,16-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 426.47 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91098116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).