S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate

C38H56N4O7S2 — CID 137481933

IUPACS-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccc(OCCSC(C)=O)cc1
InChIInChI=1S/C38H56N4O7S2/c1-25(2)31(23-26(3)34(44)41-51(47,48)24-28-15-13-12-14-16-28)42(11)36(46)33(37(5,6)7)40-35(45)32(39-10)38(8,9)29-17-19-30(20-18-29)49-21-22-50-27(4)43/h12-20,23,25,31-33,39H,21-22,24H2,1-11H3,(H,40,45)(H,41,44)/b26-23+/t31-,32-,33?/m1/s1
InChIKeyWAZDEFBVEQAKDG-CSJMLRBFSA-N
MW745.02 g/mol
LogP4.82
Rot. Bonds17

About S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate

S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate (PubChem CID 137481933) has the molecular formula C38H56N4O7S2 and a molecular weight of 745.02 g/mol. Its IUPAC name is S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate
PubChem CID137481933
Molecular FormulaC38H56N4O7S2
Molecular Weight745.02 g/mol
Exact Mass744.36
IUPAC NameS-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccc(OCCSC(C)=O)cc1
InChIInChI=1S/C38H56N4O7S2/c1-25(2)31(23-26(3)34(44)41-51(47,48)24-28-15-13-12-14-16-28)42(11)36(46)33(37(5,6)7)40-35(45)32(39-10)38(8,9)29-17-19-30(20-18-29)49-21-22-50-27(4)43/h12-20,23,25,31-33,39H,21-22,24H2,1-11H3,(H,40,45)(H,41,44)/b26-23+/t31-,32-,33?/m1/s1
InChIKeyWAZDEFBVEQAKDG-CSJMLRBFSA-N
XLogP4.82
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.02
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate with MolForge

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Related Compounds

(E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 137481887
(E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 137481852
(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide
CID 137481945
(E,4S)-N-[(3-chlorophenyl)methylsulfonyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 90425207
(E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 137481942
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-nitrophenyl)methylsulfonyl]hex-2-enamide
CID 123200928
(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 126502477
(E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide
CID 138709708
N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 123636662
(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 130365504
(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide
CID 137481923
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide
CID 123253253

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate (CID 137481933) is S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccc(OCCSC(C)=O)cc1.
What is the InChIKey of S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate?
The InChIKey is WAZDEFBVEQAKDG-CSJMLRBFSA-N. The full InChI is InChI=1S/C38H56N4O7S2/c1-25(2)31(23-26(3)34(44)41-51(47,48)24-28-15-13-12-14-16-28)42(11)36(46)33(37(5,6)7)40-35(45)32(39-10)38(8,9)29-17-19-30(20-18-29)49-21-22-50-27(4)43/h12-20,23,25,31-33,39H,21-22,24H2,1-11H3,(H,40,45)(H,41,44)/b26-23+/t31-,32-,33?/m1/s1.
What are the key properties of S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate?
S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate has a molecular weight of 745.02 g/mol, XLogP of 4.82, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(3S)-4-[[1-[[(E,3S)-6-(benzylsulfonylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenoxy]ethyl] ethanethioate is sourced from PubChem (CID 137481933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).