2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone

C133H152F9N27O21S7 — CID 162007019

IUPAC2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
SMILESCCCCN1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(Cc3cccnc3)C2)S1(=O)=O.CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(Cc3ccn(C)c3)C2)S1(=O)=O.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(S(=O)(=O)CC(C)C)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(S(=O)(=O)c3ccc(F)cc3)C4)c2)nc1
InChIInChI=1S/C28H29F2N5O6S2.C27H30F2N6O3S.C27H28F2N6O3S.C26H34FN5O6S2.C25H31F2N5O3S/c1-27(22-14-18(4-10-23(22)30)15-25(36)24-11-7-20(41-3)16-32-24)28(43(39,40)34(2)26(31)33-27)12-13-35(17-28)42(37,38)21-8-5-19(29)6-9-21;1-26(21-12-18(4-6-22(21)29)13-24(36)23-7-5-20(28)14-31-23)27(39(37,38)34(3)25(30)32-26)9-11-35(17-27)16-19-8-10-33(2)15-19;1-26(21-12-18(5-7-22(21)29)13-24(36)23-8-6-20(28)15-32-23)27(39(37,38)34(2)25(30)33-26)9-11-35(17-27)16-19-4-3-10-31-14-19;1-17(2)15-39(34,35)32-11-10-26(16-32)25(3,30-24(28)31(4)40(26,36)37)20-12-18(6-8-21(20)27)13-23(33)22-9-7-19(38-5)14-29-22;1-4-5-11-32-12-10-25(16-32)24(2,30-23(28)31(3)36(25,34)35)19-13-17(6-8-20(19)27)14-22(33)21-9-7-18(26)15-29-21/h4-11,14,16H,12-13,15,17H2,1-3H3,(H2,31,33);4-8,10,12,14-15H,9,11,13,16-17H2,1-3H3,(H2,30,32);3-8,10,12,14-15H,9,11,13,16-17H2,1-2H3,(H2,30,33);6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H2,28,30);6-9,13,15H,4-5,10-12,14,16H2,1-3H3,(H2,28,30)/t27-,28-;2*26-,27+;25-,26-;24-,25+/m11111/s1
InChIKeyYSYSVGBMGGCEHB-WPERGMNASA-N
MW2860.30 g/mol
LogP12.36
Rot. Bonds34

About 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone

2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone (PubChem CID 162007019) has the molecular formula C133H152F9N27O21S7 and a molecular weight of 2860.30 g/mol. Its IUPAC name is 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
PubChem CID162007019
Molecular FormulaC133H152F9N27O21S7
Molecular Weight2860.30 g/mol
Exact Mass2857.96
IUPAC Name2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
SMILESCCCCN1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(Cc3cccnc3)C2)S1(=O)=O.CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(Cc3ccn(C)c3)C2)S1(=O)=O.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(S(=O)(=O)CC(C)C)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(S(=O)(=O)c3ccc(F)cc3)C4)c2)nc1
InChIInChI=1S/C28H29F2N5O6S2.C27H30F2N6O3S.C27H28F2N6O3S.C26H34FN5O6S2.C25H31F2N5O3S/c1-27(22-14-18(4-10-23(22)30)15-25(36)24-11-7-20(41-3)16-32-24)28(43(39,40)34(2)26(31)33-27)12-13-35(17-28)42(37,38)21-8-5-19(29)6-9-21;1-26(21-12-18(4-6-22(21)29)13-24(36)23-7-5-20(28)14-31-23)27(39(37,38)34(3)25(30)32-26)9-11-35(17-27)16-19-8-10-33(2)15-19;1-26(21-12-18(5-7-22(21)29)13-24(36)23-8-6-20(28)15-32-23)27(39(37,38)34(2)25(30)33-26)9-11-35(17-27)16-19-4-3-10-31-14-19;1-17(2)15-39(34,35)32-11-10-26(16-32)25(3,30-24(28)31(4)40(26,36)37)20-12-18(6-8-21(20)27)13-23(33)22-9-7-19(38-5)14-29-22;1-4-5-11-32-12-10-25(16-32)24(2,30-23(28)31(3)36(25,34)35)19-13-17(6-8-20(19)27)14-22(33)21-9-7-18(26)15-29-21/h4-11,14,16H,12-13,15,17H2,1-3H3,(H2,31,33);4-8,10,12,14-15H,9,11,13,16-17H2,1-3H3,(H2,30,32);3-8,10,12,14-15H,9,11,13,16-17H2,1-2H3,(H2,30,33);6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H2,28,30);6-9,13,15H,4-5,10-12,14,16H2,1-3H3,(H2,28,30)/t27-,28-;2*26-,27+;25-,26-;24-,25+/m11111/s1
InChIKeyYSYSVGBMGGCEHB-WPERGMNASA-N
XLogP12.36
TPSA649.36 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds34
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002860.30
LogP ≤ 512.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Analyze 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone (CID 162007019) is 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone is CCCCN1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(Cc3cccnc3)C2)S1(=O)=O.CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(Cc3ccn(C)c3)C2)S1(=O)=O.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(S(=O)(=O)CC(C)C)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(S(=O)(=O)c3ccc(F)cc3)C4)c2)nc1.
What is the InChIKey of 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The InChIKey is YSYSVGBMGGCEHB-WPERGMNASA-N. The full InChI is InChI=1S/C28H29F2N5O6S2.C27H30F2N6O3S.C27H28F2N6O3S.C26H34FN5O6S2.C25H31F2N5O3S/c1-27(22-14-18(4-10-23(22)30)15-25(36)24-11-7-20(41-3)16-32-24)28(43(39,40)34(2)26(31)33-27)12-13-35(17-28)42(37,38)21-8-5-19(29)6-9-21;1-26(21-12-18(4-6-22(21)29)13-24(36)23-7-5-20(28)14-31-23)27(39(37,38)34(3)25(30)32-26)9-11-35(17-27)16-19-8-10-33(2)15-19;1-26(21-12-18(5-7-22(21)29)13-24(36)23-8-6-20(28)15-32-23)27(39(37,38)34(2)25(30)33-26)9-11-35(17-27)16-19-4-3-10-31-14-19;1-17(2)15-39(34,35)32-11-10-26(16-32)25(3,30-24(28)31(4)40(26,36)37)20-12-18(6-8-21(20)27)13-23(33)22-9-7-19(38-5)14-29-22;1-4-5-11-32-12-10-25(16-32)24(2,30-23(28)31(3)36(25,34)35)19-13-17(6-8-20(19)27)14-22(33)21-9-7-18(26)15-29-21/h4-11,14,16H,12-13,15,17H2,1-3H3,(H2,31,33);4-8,10,12,14-15H,9,11,13,16-17H2,1-3H3,(H2,30,32);3-8,10,12,14-15H,9,11,13,16-17H2,1-2H3,(H2,30,33);6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H2,28,30);6-9,13,15H,4-5,10-12,14,16H2,1-3H3,(H2,28,30)/t27-,28-;2*26-,27+;25-,26-;24-,25+/m11111/s1.
What are the key properties of 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone has a molecular weight of 2860.30 g/mol, XLogP of 12.36, 34 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S,10R)-8-amino-2-butyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(2-methylpropylsulfonyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-[(1-methylpyrrol-3-yl)methyl]-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-2-(4-fluorophenyl)sulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 162007019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).