(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide

C19H31N3O3 — CID 59661285

IUPAC(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](N)C(C)(C)C)C(C)=O
InChIInChI=1S/C19H31N3O3/c1-7-13-9-19(13,12(3)23)21-16(24)14-8-11(2)10-22(14)17(25)15(20)18(4,5)6/h7,11,13-15H,1,8-10,20H2,2-6H3,(H,21,24)/t11-,13?,14+,15-,19+/m1/s1
InChIKeySLOQOYWYTAERCE-XXSWSQHESA-N
MW349.48 g/mol
LogP1.25
Rot. Bonds5

About (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 59661285) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID59661285
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](N)C(C)(C)C)C(C)=O
InChIInChI=1S/C19H31N3O3/c1-7-13-9-19(13,12(3)23)21-16(24)14-8-11(2)10-22(14)17(25)15(20)18(4,5)6/h7,11,13-15H,1,8-10,20H2,2-6H3,(H,21,24)/t11-,13?,14+,15-,19+/m1/s1
InChIKeySLOQOYWYTAERCE-XXSWSQHESA-N
XLogP1.25
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide (CID 59661285) is (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](N)C(C)(C)C)C(C)=O.
What is the InChIKey of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is SLOQOYWYTAERCE-XXSWSQHESA-N. The full InChI is InChI=1S/C19H31N3O3/c1-7-13-9-19(13,12(3)23)21-16(24)14-8-11(2)10-22(14)17(25)15(20)18(4,5)6/h7,11,13-15H,1,8-10,20H2,2-6H3,(H,21,24)/t11-,13?,14+,15-,19+/m1/s1.
What are the key properties of (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59661285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).