(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide

C21H27F2N5O3 — CID 143729983

IUPAC(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide
SMILESN/C(=N\C(=O)[C@@H]1CCCN1C(=O)C[C@H](N)CN1CC(F)(F)CCC1=O)c1ccccc1
InChIInChI=1S/C21H27F2N5O3/c22-21(23)9-8-17(29)27(13-21)12-15(24)11-18(30)28-10-4-7-16(28)20(31)26-19(25)14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13,24H2,(H2,25,26,31)/t15-,16-/m0/s1
InChIKeySZILFSCRVWFORU-HOTGVXAUSA-N
MW435.48 g/mol
LogP0.88
Rot. Bonds6

About (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide (PubChem CID 143729983) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide
PubChem CID143729983
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide
SMILESN/C(=N\C(=O)[C@@H]1CCCN1C(=O)C[C@H](N)CN1CC(F)(F)CCC1=O)c1ccccc1
InChIInChI=1S/C21H27F2N5O3/c22-21(23)9-8-17(29)27(13-21)12-15(24)11-18(30)28-10-4-7-16(28)20(31)26-19(25)14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13,24H2,(H2,25,26,31)/t15-,16-/m0/s1
InChIKeySZILFSCRVWFORU-HOTGVXAUSA-N
XLogP0.88
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide (CID 143729983) is (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide is N/C(=N\C(=O)[C@@H]1CCCN1C(=O)C[C@H](N)CN1CC(F)(F)CCC1=O)c1ccccc1.
What is the InChIKey of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide?
The InChIKey is SZILFSCRVWFORU-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c22-21(23)9-8-17(29)27(13-21)12-15(24)11-18(30)28-10-4-7-16(28)20(31)26-19(25)14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13,24H2,(H2,25,26,31)/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide?
(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143729983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).