(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten

C19H30N3O3W- — CID 59340365

IUPAC(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[CH-]CN1C(=O)[C@@H](NC)C(C)(C)C)C(C)=O.[W]
InChIInChI=1S/C19H30N3O3.W/c1-7-13-11-19(13,12(2)23)21-16(24)14-9-8-10-22(14)17(25)15(20-6)18(3,4)5;/h7-8,13-15,20H,1,9-11H2,2-6H3,(H,21,24);/q-1;/t13?,14-,15+,19-;/m0./s1
InChIKeyWZIGLHINRONLGH-OACROKLFSA-N
MW532.31 g/mol
LogP1.07
Rot. Bonds6

About (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten

(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten (PubChem CID 59340365) has the molecular formula C19H30N3O3W- and a molecular weight of 532.31 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten
PubChem CID59340365
Molecular FormulaC19H30N3O3W-
Molecular Weight532.31 g/mol
Exact Mass532.18
IUPAC Name(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[CH-]CN1C(=O)[C@@H](NC)C(C)(C)C)C(C)=O.[W]
InChIInChI=1S/C19H30N3O3.W/c1-7-13-11-19(13,12(2)23)21-16(24)14-9-8-10-22(14)17(25)15(20-6)18(3,4)5;/h7-8,13-15,20H,1,9-11H2,2-6H3,(H,21,24);/q-1;/t13?,14-,15+,19-;/m0./s1
InChIKeyWZIGLHINRONLGH-OACROKLFSA-N
XLogP1.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten?
The IUPAC name of (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten (CID 59340365) is (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten.
What is the SMILES notation for (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten?
The canonical SMILES for (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten is C=CC1C[C@]1(NC(=O)[C@@H]1C[CH-]CN1C(=O)[C@@H](NC)C(C)(C)C)C(C)=O.[W].
What is the InChIKey of (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten?
The InChIKey is WZIGLHINRONLGH-OACROKLFSA-N. The full InChI is InChI=1S/C19H30N3O3.W/c1-7-13-11-19(13,12(2)23)21-16(24)14-9-8-10-22(14)17(25)15(20-6)18(3,4)5;/h7-8,13-15,20H,1,9-11H2,2-6H3,(H,21,24);/q-1;/t13?,14-,15+,19-;/m0./s1.
What are the key properties of (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten?
(2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten has a molecular weight of 532.31 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidin-4-ide-2-carboxamide;tungsten is sourced from PubChem (CID 59340365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).