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

C27H47F2N7O6S — CID 143012067

IUPAC(2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC#N)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H47F2N7O6S/c1-26(2,3)19(16-35(7)43(8,41)42)33-25(40)34-21(27(4,5)6)24(39)36-14-9-11-18(36)23(38)32-17(15-20(28)29)22(37)31-13-10-12-30/h17-21H,9-11,13-16H2,1-8H3,(H,31,37)(H,32,38)(H2,33,34,40)/t17-,18-,19+,21+/m0/s1
InChIKeyBJGKMMAVNSKFNN-CTAFRAEOSA-N
MW635.78 g/mol
LogP1.17
Rot. Bonds13

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

(2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143012067) has the molecular formula C27H47F2N7O6S and a molecular weight of 635.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143012067
Molecular FormulaC27H47F2N7O6S
Molecular Weight635.78 g/mol
Exact Mass635.33
IUPAC Name(2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC#N)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H47F2N7O6S/c1-26(2,3)19(16-35(7)43(8,41)42)33-25(40)34-21(27(4,5)6)24(39)36-14-9-11-18(36)23(38)32-17(15-20(28)29)22(37)31-13-10-12-30/h17-21H,9-11,13-16H2,1-8H3,(H,31,37)(H,32,38)(H2,33,34,40)/t17-,18-,19+,21+/m0/s1
InChIKeyBJGKMMAVNSKFNN-CTAFRAEOSA-N
XLogP1.17
TPSA180.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.78
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143012067) is (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC#N)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BJGKMMAVNSKFNN-CTAFRAEOSA-N. The full InChI is InChI=1S/C27H47F2N7O6S/c1-26(2,3)19(16-35(7)43(8,41)42)33-25(40)34-21(27(4,5)6)24(39)36-14-9-11-18(36)23(38)32-17(15-20(28)29)22(37)31-13-10-12-30/h17-21H,9-11,13-16H2,1-8H3,(H,31,37)(H,32,38)(H2,33,34,40)/t17-,18-,19+,21+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 635.78 g/mol, XLogP of 1.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(2-cyanoethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).