(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C18H29F2N5O3 — CID 70336674

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-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)NCCC#N
InChIInChI=1S/C18H29F2N5O3/c1-18(2,3)14(22)17(28)25-9-4-6-12(25)16(27)24-11(10-13(19)20)15(26)23-8-5-7-21/h11-14H,4-6,8-10,22H2,1-3H3,(H,23,26)(H,24,27)/t11-,12-,14+/m0/s1
InChIKeyJBZCGFXGMYZULX-SGMGOOAPSA-N
MW401.46 g/mol
LogP0.52
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70336674) has the molecular formula C18H29F2N5O3 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70336674
Molecular FormulaC18H29F2N5O3
Molecular Weight401.46 g/mol
Exact Mass401.22
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-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)NCCC#N
InChIInChI=1S/C18H29F2N5O3/c1-18(2,3)14(22)17(28)25-9-4-6-12(25)16(27)24-11(10-13(19)20)15(26)23-8-5-7-21/h11-14H,4-6,8-10,22H2,1-3H3,(H,23,26)(H,24,27)/t11-,12-,14+/m0/s1
InChIKeyJBZCGFXGMYZULX-SGMGOOAPSA-N
XLogP0.52
TPSA128.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 70336674) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-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)NCCC#N.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is JBZCGFXGMYZULX-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H29F2N5O3/c1-18(2,3)14(22)17(28)25-9-4-6-12(25)16(27)24-11(10-13(19)20)15(26)23-8-5-7-21/h11-14H,4-6,8-10,22H2,1-3H3,(H,23,26)(H,24,27)/t11-,12-,14+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 0.52, 8 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)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70336674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).