tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate

C42H56FN5O7S3 — CID 68544315

IUPACtert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
SMILESCSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)CN(Cc3cccc(F)c3)C(=O)OC(C)(C)C)[C@H](C(N)=O)C(C)(C)C)cc2s1
InChIInChI=1S/C42H56FN5O7S3/c1-27(2)23-47(58(53,54)31-18-19-32-35(22-31)57-39(45-32)56-9)25-34(49)33(21-28-14-11-10-12-15-28)48(37(38(44)51)41(3,4)5)36(50)26-46(40(52)55-42(6,7)8)24-29-16-13-17-30(43)20-29/h10-20,22,27,33-34,37,49H,21,23-26H2,1-9H3,(H2,44,51)/t33-,34+,37+/m0/s1
InChIKeyKPESGYADTTYTLZ-YTFBDJPQSA-N
MW858.14 g/mol
LogP6.94
Rot. Bonds17

About tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate

tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 68544315) has the molecular formula C42H56FN5O7S3 and a molecular weight of 858.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
PubChem CID68544315
Molecular FormulaC42H56FN5O7S3
Molecular Weight858.14 g/mol
Exact Mass857.33
IUPAC Nametert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
SMILESCSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)CN(Cc3cccc(F)c3)C(=O)OC(C)(C)C)[C@H](C(N)=O)C(C)(C)C)cc2s1
InChIInChI=1S/C42H56FN5O7S3/c1-27(2)23-47(58(53,54)31-18-19-32-35(22-31)57-39(45-32)56-9)25-34(49)33(21-28-14-11-10-12-15-28)48(37(38(44)51)41(3,4)5)36(50)26-46(40(52)55-42(6,7)8)24-29-16-13-17-30(43)20-29/h10-20,22,27,33-34,37,49H,21,23-26H2,1-9H3,(H2,44,51)/t33-,34+,37+/m0/s1
InChIKeyKPESGYADTTYTLZ-YTFBDJPQSA-N
XLogP6.94
TPSA163.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.14
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate with MolForge

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Related Compounds

(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide
CID 68542282
tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
CID 87889369
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate
CID 142349938
N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 158421648
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 21335333
3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
CID 509658
(2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide
CID 175980668
2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
CID 70318787
2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276466
tert-butyl N-[3-hydroxy-4-[(3-methyl-2H-indazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 66769745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate (CID 68544315) is tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate is CSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)CN(Cc3cccc(F)c3)C(=O)OC(C)(C)C)[C@H](C(N)=O)C(C)(C)C)cc2s1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is KPESGYADTTYTLZ-YTFBDJPQSA-N. The full InChI is InChI=1S/C42H56FN5O7S3/c1-27(2)23-47(58(53,54)31-18-19-32-35(22-31)57-39(45-32)56-9)25-34(49)33(21-28-14-11-10-12-15-28)48(37(38(44)51)41(3,4)5)36(50)26-46(40(52)55-42(6,7)8)24-29-16-13-17-30(43)20-29/h10-20,22,27,33-34,37,49H,21,23-26H2,1-9H3,(H2,44,51)/t33-,34+,37+/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?
tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 858.14 g/mol, XLogP of 6.94, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68544315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).