tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate

C42H62F3N3O7Si — CID 173362190

IUPACtert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)C[C@H]([C@H](NC(=O)OC(C)(C)C)C(O[SiH](C)C)c1ccccc1)C(C)(C)C)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C42H62F3N3O7Si/c1-11-27(2)34(38(51)48-23-21-31(49)22-24-48)46-37(50)30(25-28-17-19-32(20-18-28)53-42(43,44)45)26-33(40(3,4)5)35(47-39(52)54-41(6,7)8)36(55-56(9)10)29-15-13-12-14-16-29/h12-20,27,30,33-36,56H,11,21-26H2,1-10H3,(H,46,50)(H,47,52)/t27-,30-,33+,34-,35-,36?/m0/s1
InChIKeyHSJQUXQIPAHIMK-SRFUTVNGSA-N
MW806.05 g/mol
LogP8.15
Rot. Bonds16

About tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate (PubChem CID 173362190) has the molecular formula C42H62F3N3O7Si and a molecular weight of 806.05 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate
PubChem CID173362190
Molecular FormulaC42H62F3N3O7Si
Molecular Weight806.05 g/mol
Exact Mass805.43
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)C[C@H]([C@H](NC(=O)OC(C)(C)C)C(O[SiH](C)C)c1ccccc1)C(C)(C)C)C(=O)N1CCC(=O)CC1
InChIInChI=1S/C42H62F3N3O7Si/c1-11-27(2)34(38(51)48-23-21-31(49)22-24-48)46-37(50)30(25-28-17-19-32(20-18-28)53-42(43,44)45)26-33(40(3,4)5)35(47-39(52)54-41(6,7)8)36(55-56(9)10)29-15-13-12-14-16-29/h12-20,27,30,33-36,56H,11,21-26H2,1-10H3,(H,46,50)(H,47,52)/t27-,30-,33+,34-,35-,36?/m0/s1
InChIKeyHSJQUXQIPAHIMK-SRFUTVNGSA-N
XLogP8.15
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[(2S)-2-[[(2S,4S,5R)-2-benzyl-4-tert-butyl-6-dimethylsilyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-methylcarbamate
CID 173362199
tert-butyl N-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875218
tert-butyl N-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-[[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875228
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875108
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875141
benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
CID 67875055
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875001
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S,3S)-1-[3-(dimethylamino)propylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 15693472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate (CID 173362190) is tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)C[C@H]([C@H](NC(=O)OC(C)(C)C)C(O[SiH](C)C)c1ccccc1)C(C)(C)C)C(=O)N1CCC(=O)CC1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate?
The InChIKey is HSJQUXQIPAHIMK-SRFUTVNGSA-N. The full InChI is InChI=1S/C42H62F3N3O7Si/c1-11-27(2)34(38(51)48-23-21-31(49)22-24-48)46-37(50)30(25-28-17-19-32(20-18-28)53-42(43,44)45)26-33(40(3,4)5)35(47-39(52)54-41(6,7)8)36(55-56(9)10)29-15-13-12-14-16-29/h12-20,27,30,33-36,56H,11,21-26H2,1-10H3,(H,46,50)(H,47,52)/t27-,30-,33+,34-,35-,36?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate has a molecular weight of 806.05 g/mol, XLogP of 8.15, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-tert-butyl-1-dimethylsilyloxy-6-[[(2S,3S)-3-methyl-1-oxo-1-(4-oxopiperidin-1-yl)pentan-2-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 173362190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).