(2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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

C29H54F2N6O7S — CID 70337181

IUPAC(2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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
SMILESCC(C)[C@@H](CO)NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H54F2N6O7S/c1-17(2)19(16-38)33-24(39)18(14-22(30)31)32-25(40)20-12-11-13-37(20)26(41)23(29(6,7)8)35-27(42)34-21(28(3,4)5)15-36(9)45(10,43)44/h17-23,38H,11-16H2,1-10H3,(H,32,40)(H,33,39)(H2,34,35,42)/t18-,19+,20-,21+,23+/m0/s1
InChIKeyUIMHKKWVCMKNBY-UKPGDCENSA-N
MW668.85 g/mol
LogP1.27
Rot. Bonds14

About (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 70337181) has the molecular formula C29H54F2N6O7S and a molecular weight of 668.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 CID70337181
Molecular FormulaC29H54F2N6O7S
Molecular Weight668.85 g/mol
Exact Mass668.37
IUPAC Name(2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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
SMILESCC(C)[C@@H](CO)NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H54F2N6O7S/c1-17(2)19(16-38)33-24(39)18(14-22(30)31)32-25(40)20-12-11-13-37(20)26(41)23(29(6,7)8)35-27(42)34-21(28(3,4)5)15-36(9)45(10,43)44/h17-23,38H,11-16H2,1-10H3,(H,32,40)(H,33,39)(H2,34,35,42)/t18-,19+,20-,21+,23+/m0/s1
InChIKeyUIMHKKWVCMKNBY-UKPGDCENSA-N
XLogP1.27
TPSA177.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.85
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 70337181) is (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 CC(C)[C@@H](CO)NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 UIMHKKWVCMKNBY-UKPGDCENSA-N. The full InChI is InChI=1S/C29H54F2N6O7S/c1-17(2)19(16-38)33-24(39)18(14-22(30)31)32-25(40)20-12-11-13-37(20)26(41)23(29(6,7)8)35-27(42)34-21(28(3,4)5)15-36(9)45(10,43)44/h17-23,38H,11-16H2,1-10H3,(H,32,40)(H,33,39)(H2,34,35,42)/t18-,19+,20-,21+,23+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 668.85 g/mol, XLogP of 1.27, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4,4-difluoro-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-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 70337181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).