5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid

C22H24N4O5 — CID 176542045

IUPAC5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid
SMILESC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)O)nc2cc([C@H]3CCOC(C)(C)C3)ccc21
InChIInChI=1S/C22H24N4O5/c1-12-9-22(12,20-24-17(11-27)31-25-20)26-16-5-4-13(8-15(16)23-18(26)19(28)29)14-6-7-30-21(2,3)10-14/h4-5,8,12,14H,6-7,9-10H2,1-3H3,(H,24,25)(H,28,29)/t12-,14-,22-/m0/s1
InChIKeyBKVKWZVBKSCJBQ-RGDDPNHNSA-N
MW424.46 g/mol
LogP2.75
Rot. Bonds4

About 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid

5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid (PubChem CID 176542045) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid
PubChem CID176542045
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid
SMILESC[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)O)nc2cc([C@H]3CCOC(C)(C)C3)ccc21
InChIInChI=1S/C22H24N4O5/c1-12-9-22(12,20-24-17(11-27)31-25-20)26-16-5-4-13(8-15(16)23-18(26)19(28)29)14-6-7-30-21(2,3)10-14/h4-5,8,12,14H,6-7,9-10H2,1-3H3,(H,24,25)(H,28,29)/t12-,14-,22-/m0/s1
InChIKeyBKVKWZVBKSCJBQ-RGDDPNHNSA-N
XLogP2.75
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid?
The IUPAC name of 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid (CID 176542045) is 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid.
What is the SMILES notation for 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid?
The canonical SMILES for 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid is C[C@H]1C[C@]1(C1=NC(=C=O)ON1)n1c(C(=O)O)nc2cc([C@H]3CCOC(C)(C)C3)ccc21.
What is the InChIKey of 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid?
The InChIKey is BKVKWZVBKSCJBQ-RGDDPNHNSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-12-9-22(12,20-24-17(11-27)31-25-20)26-16-5-4-13(8-15(16)23-18(26)19(28)29)14-6-7-30-21(2,3)10-14/h4-5,8,12,14H,6-7,9-10H2,1-3H3,(H,24,25)(H,28,29)/t12-,14-,22-/m0/s1.
What are the key properties of 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid?
5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid is sourced from PubChem (CID 176542045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).