tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate

C35H49F2N3O7S — CID 169174066

IUPACtert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCCC(F)S(=O)(=O)NC1[C@H](Cc2cccc(-c3ccccc3OCCN(C)C(=O)OC(C)(C)C)c2F)N(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C35H49F2N3O7S/c1-9-28(36)48(43,44)38-30-26(40(22-35(30)17-18-35)32(42)47-34(5,6)7)21-23-13-12-15-25(29(23)37)24-14-10-11-16-27(24)45-20-19-39(8)31(41)46-33(2,3)4/h10-16,26,28,30,38H,9,17-22H2,1-8H3/t26-,28?,30?/m0/s1
InChIKeyZVTSPIYHLDHWDA-SNKUFMAISA-N
MW693.85 g/mol
LogP6.67
Rot. Bonds11

About tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 169174066) has the molecular formula C35H49F2N3O7S and a molecular weight of 693.85 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID169174066
Molecular FormulaC35H49F2N3O7S
Molecular Weight693.85 g/mol
Exact Mass693.33
IUPAC Nametert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCCC(F)S(=O)(=O)NC1[C@H](Cc2cccc(-c3ccccc3OCCN(C)C(=O)OC(C)(C)C)c2F)N(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C35H49F2N3O7S/c1-9-28(36)48(43,44)38-30-26(40(22-35(30)17-18-35)32(42)47-34(5,6)7)21-23-13-12-15-25(29(23)37)24-14-10-11-16-27(24)45-20-19-39(8)31(41)46-33(2,3)4/h10-16,26,28,30,38H,9,17-22H2,1-8H3/t26-,28?,30?/m0/s1
InChIKeyZVTSPIYHLDHWDA-SNKUFMAISA-N
XLogP6.67
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Related Compounds

tert-butyl (6S,7S)-7-(dimethylsulfamoylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162749754
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036490
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036804
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036376
benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 170605691
(6S,7S)-N-(2-cyanoethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N-methyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036513
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036598
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036642
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate (CID 169174066) is tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate is CCC(F)S(=O)(=O)NC1[C@H](Cc2cccc(-c3ccccc3OCCN(C)C(=O)OC(C)(C)C)c2F)N(C(=O)OC(C)(C)C)CC12CC2.
What is the InChIKey of tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is ZVTSPIYHLDHWDA-SNKUFMAISA-N. The full InChI is InChI=1S/C35H49F2N3O7S/c1-9-28(36)48(43,44)38-30-26(40(22-35(30)17-18-35)32(42)47-34(5,6)7)21-23-13-12-15-25(29(23)37)24-14-10-11-16-27(24)45-20-19-39(8)31(41)46-33(2,3)4/h10-16,26,28,30,38H,9,17-22H2,1-8H3/t26-,28?,30?/m0/s1.
What are the key properties of tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 693.85 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 169174066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).