N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide

C40H46F4N4O3S — CID 178108777

IUPACN-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](F)c1ccc2sc(C(=O)N[C@H]3CC[C@H](N(C)C4CC(C(F)(F)F)C4)C[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C40H46F4N4O3S/c1-23(41)25-8-13-34-26(16-25)17-35(52-34)36(49)45-32-11-9-29(46(2)31-18-28(19-31)40(42,43)44)20-30-10-12-33(48(30)37(32)50)38(51)47-22-27(21-39(47)14-15-39)24-6-4-3-5-7-24/h3-8,13,16-17,23,27-33H,9-12,14-15,18-22H2,1-2H3,(H,45,49)/t23-,27+,28?,29-,30+,31?,32-,33-/m0/s1
InChIKeyFZYKCVCLVNGFHK-WSOLRNHFSA-N
MW738.89 g/mol
LogP7.76
Rot. Bonds7

About N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide

N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide (PubChem CID 178108777) has the molecular formula C40H46F4N4O3S and a molecular weight of 738.89 g/mol. Its IUPAC name is N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide
PubChem CID178108777
Molecular FormulaC40H46F4N4O3S
Molecular Weight738.89 g/mol
Exact Mass738.32
IUPAC NameN-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](F)c1ccc2sc(C(=O)N[C@H]3CC[C@H](N(C)C4CC(C(F)(F)F)C4)C[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C40H46F4N4O3S/c1-23(41)25-8-13-34-26(16-25)17-35(52-34)36(49)45-32-11-9-29(46(2)31-18-28(19-31)40(42,43)44)20-30-10-12-33(48(30)37(32)50)38(51)47-22-27(21-39(47)14-15-39)24-6-4-3-5-7-24/h3-8,13,16-17,23,27-33H,9-12,14-15,18-22H2,1-2H3,(H,45,49)/t23-,27+,28?,29-,30+,31?,32-,33-/m0/s1
InChIKeyFZYKCVCLVNGFHK-WSOLRNHFSA-N
XLogP7.76
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

[(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 178108650
[(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 178108803
benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108351
[[2-[[(3S,10aS)-5-oxo-3-(6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170032702
propyl (2S)-2-[[[[2-[[(3S,6S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176806127
propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176806315
propyl (2S)-2-[[[(R)-[2-[[(1R,3R,5S,7S,10S)-10-[(6R)-6-[4-(dimethylamino)-3-pyridinyl]-4-azaspiro[2.4]heptane-4-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 176807883
[(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 168981047
[(R)-[2-[[(3S,6S,8R,9aR)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-8-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805921
[(S)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176806095
[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176806338
[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805625

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide (CID 178108777) is N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide is C[C@H](F)c1ccc2sc(C(=O)N[C@H]3CC[C@H](N(C)C4CC(C(F)(F)F)C4)C[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)CC56CC6)N4C3=O)cc2c1.
What is the InChIKey of N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FZYKCVCLVNGFHK-WSOLRNHFSA-N. The full InChI is InChI=1S/C40H46F4N4O3S/c1-23(41)25-8-13-34-26(16-25)17-35(52-34)36(49)45-32-11-9-29(46(2)31-18-28(19-31)40(42,43)44)20-30-10-12-33(48(30)37(32)50)38(51)47-22-27(21-39(47)14-15-39)24-6-4-3-5-7-24/h3-8,13,16-17,23,27-33H,9-12,14-15,18-22H2,1-2H3,(H,45,49)/t23-,27+,28?,29-,30+,31?,32-,33-/m0/s1.
What are the key properties of N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide?
N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 738.89 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,10aR)-9-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]-5-[(1S)-1-fluoroethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 178108777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).