N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione

C36H46N8O7 — CID 157373955

IUPACN'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NNC(=O)c1ccccn1.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccccn2)o1
InChIInChI=1S/C18H24N4O4.C18H22N4O3/c1-4-18(2,3)14(23)17(26)22-11-7-9-13(22)16(25)21-20-15(24)12-8-5-6-10-19-12;1-4-18(2,3)14(23)17(24)22-11-7-9-13(22)16-21-20-15(25-16)12-8-5-6-10-19-12/h5-6,8,10,13H,4,7,9,11H2,1-3H3,(H,20,24)(H,21,25);5-6,8,10,13H,4,7,9,11H2,1-3H3/t2*13-/m00/s1
InChIKeyBKCFJCAXMQLICQ-CHNGVTQJSA-N
MW702.81 g/mol
LogP3.64
Rot. Bonds10

About N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione

N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 157373955) has the molecular formula C36H46N8O7 and a molecular weight of 702.81 g/mol. Its IUPAC name is N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound NameN'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID157373955
Molecular FormulaC36H46N8O7
Molecular Weight702.81 g/mol
Exact Mass702.35
IUPAC NameN'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NNC(=O)c1ccccn1.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccccn2)o1
InChIInChI=1S/C18H24N4O4.C18H22N4O3/c1-4-18(2,3)14(23)17(26)22-11-7-9-13(22)16(25)21-20-15(24)12-8-5-6-10-19-12;1-4-18(2,3)14(23)17(24)22-11-7-9-13(22)16-21-20-15(25-16)12-8-5-6-10-19-12/h5-6,8,10,13H,4,7,9,11H2,1-3H3,(H,20,24)(H,21,25);5-6,8,10,13H,4,7,9,11H2,1-3H3/t2*13-/m00/s1
InChIKeyBKCFJCAXMQLICQ-CHNGVTQJSA-N
XLogP3.64
TPSA197.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione (CID 157373955) is N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NNC(=O)c1ccccn1.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccccn2)o1.
What is the InChIKey of N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is BKCFJCAXMQLICQ-CHNGVTQJSA-N. The full InChI is InChI=1S/C18H24N4O4.C18H22N4O3/c1-4-18(2,3)14(23)17(26)22-11-7-9-13(22)16(25)21-20-15(24)12-8-5-6-10-19-12;1-4-18(2,3)14(23)17(24)22-11-7-9-13(22)16-21-20-15(25-16)12-8-5-6-10-19-12/h5-6,8,10,13H,4,7,9,11H2,1-3H3,(H,20,24)(H,21,25);5-6,8,10,13H,4,7,9,11H2,1-3H3/t2*13-/m00/s1.
What are the key properties of N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione?
N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 702.81 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl]pyridine-2-carbohydrazide;3,3-dimethyl-1-[(2S)-2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 157373955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).