(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide

C22H35F2N5O3 — CID 143012184

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCn1cccc1
InChIInChI=1S/C22H35F2N5O3/c1-22(2,3)18(25)21(32)29-13-6-8-16(29)20(31)27-15(14-17(23)24)19(30)26-9-7-12-28-10-4-5-11-28/h4-5,10-11,15-18H,6-9,12-14,25H2,1-3H3,(H,26,30)(H,27,31)/t15-,16-,18+/m0/s1
InChIKeyFMFWWWSJEGHRIN-XYJFISCASA-N
MW455.55 g/mol
LogP1.50
Rot. Bonds10

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143012184) has the molecular formula C22H35F2N5O3 and a molecular weight of 455.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID143012184
Molecular FormulaC22H35F2N5O3
Molecular Weight455.55 g/mol
Exact Mass455.27
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCn1cccc1
InChIInChI=1S/C22H35F2N5O3/c1-22(2,3)18(25)21(32)29-13-6-8-16(29)20(31)27-15(14-17(23)24)19(30)26-9-7-12-28-10-4-5-11-28/h4-5,10-11,15-18H,6-9,12-14,25H2,1-3H3,(H,26,30)(H,27,31)/t15-,16-,18+/m0/s1
InChIKeyFMFWWWSJEGHRIN-XYJFISCASA-N
XLogP1.50
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide (CID 143012184) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCCn1cccc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FMFWWWSJEGHRIN-XYJFISCASA-N. The full InChI is InChI=1S/C22H35F2N5O3/c1-22(2,3)18(25)21(32)29-13-6-8-16(29)20(31)27-15(14-17(23)24)19(30)26-9-7-12-28-10-4-5-11-28/h4-5,10-11,15-18H,6-9,12-14,25H2,1-3H3,(H,26,30)(H,27,31)/t15-,16-,18+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 455.55 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-oxo-1-(3-pyrrol-1-ylpropylamino)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).