(2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide

C36H70F2N6O8S2 — CID 163922918

IUPAC(2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)CCC1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCS(C)(=O)(O)C(C)(C)C)N(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C36H70F2N6O8S2/c1-23(2)15-16-24-19-26(31(46)40-25(20-28(37)38)30(45)39-17-18-54(14,51,52)36(9,10)11)44(21-24)32(47)29(35(6,7)8)42-33(48)41-27(34(3,4)5)22-43(12)53(13,49)50/h23-29H,15-22H2,1-14H3,(H,39,45)(H,40,46)(H,51,52)(H2,41,42,48)/t24?,25-,26-,27+,29+/m0/s1
InChIKeyRBZJZEDEBVUYOI-PMUIUBOLSA-N
MW817.12 g/mol
LogP3.64
Rot. Bonds17

About (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide (PubChem CID 163922918) has the molecular formula C36H70F2N6O8S2 and a molecular weight of 817.12 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide
PubChem CID163922918
Molecular FormulaC36H70F2N6O8S2
Molecular Weight817.12 g/mol
Exact Mass816.47
IUPAC Name(2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)CCC1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCS(C)(=O)(O)C(C)(C)C)N(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C36H70F2N6O8S2/c1-23(2)15-16-24-19-26(31(46)40-25(20-28(37)38)30(45)39-17-18-54(14,51,52)36(9,10)11)44(21-24)32(47)29(35(6,7)8)42-33(48)41-27(34(3,4)5)22-43(12)53(13,49)50/h23-29H,15-22H2,1-14H3,(H,39,45)(H,40,46)(H,51,52)(H2,41,42,48)/t24?,25-,26-,27+,29+/m0/s1
InChIKeyRBZJZEDEBVUYOI-PMUIUBOLSA-N
XLogP3.64
TPSA194.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.12
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59832943
(2S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-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 143012026
(2S,3R)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-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]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 153229244
(2S,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 162551698

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide (CID 163922918) is (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide is CC(C)CCC1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCS(C)(=O)(O)C(C)(C)C)N(C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is RBZJZEDEBVUYOI-PMUIUBOLSA-N. The full InChI is InChI=1S/C36H70F2N6O8S2/c1-23(2)15-16-24-19-26(31(46)40-25(20-28(37)38)30(45)39-17-18-54(14,51,52)36(9,10)11)44(21-24)32(47)29(35(6,7)8)42-33(48)41-27(34(3,4)5)22-43(12)53(13,49)50/h23-29H,15-22H2,1-14H3,(H,39,45)(H,40,46)(H,51,52)(H2,41,42,48)/t24?,25-,26-,27+,29+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 817.12 g/mol, XLogP of 3.64, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[2-(tert-butyl-hydroxy-methyl-oxo-λ6-sulfanyl)ethylamino]-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]-4-(3-methylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163922918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).