2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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

C125H151F6N25O25S8 — CID 158131708

IUPAC2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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
SMILESCCN1CC[C@@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CCN1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(OC)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CCS(=O)(=O)N1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(OC)cn3)ccc1F)N=C(N)N(C)S2(=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)c3ccccc3)C4)c2)nc1
InChIInChI=1S/C28H30FN5O6S2.C26H34FN5O6S2.C24H30FN5O6S2.C24H30FN5O4S.C23H27F2N5O3S/c1-27(22-15-19(9-11-23(22)29)16-25(35)24-12-10-20(40-3)17-31-24)28(42(38,39)33(2)26(30)32-27)13-14-34(18-28)41(36,37)21-7-5-4-6-8-21;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;1-5-37(32,33)30-11-10-24(15-30)23(2,28-22(26)29(3)38(24,34)35)18-12-16(6-8-19(18)25)13-21(31)20-9-7-17(36-4)14-27-20;1-5-30-11-10-24(15-30)23(2,28-22(26)29(3)35(24,32)33)18-12-16(6-8-19(18)25)13-21(31)20-9-7-17(34-4)14-27-20;1-4-30-10-9-23(14-30)22(2,28-21(26)29(3)34(23,32)33)17-11-15(5-7-18(17)25)12-20(31)19-8-6-16(24)13-27-19/h4-12,15,17H,13-14,16,18H2,1-3H3,(H2,30,32);6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H2,28,30);6-9,12,14H,5,10-11,13,15H2,1-4H3,(H2,26,28);6-9,12,14H,5,10-11,13,15H2,1-4H3,(H2,26,28);5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,26,28)/t27-,28+;25-,26+;2*23-,24+;22-,23-/m11111/s1
InChIKeyFSVVZYKCTOHCRV-WIGYSOOKSA-N
MW2774.26 g/mol
LogP9.42
Rot. Bonds33

About 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 158131708) has the molecular formula C125H151F6N25O25S8 and a molecular weight of 2774.26 g/mol. Its IUPAC name is 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 CID158131708
Molecular FormulaC125H151F6N25O25S8
Molecular Weight2774.26 g/mol
Exact Mass2771.90
IUPAC Name2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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
SMILESCCN1CC[C@@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CCN1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(OC)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CCS(=O)(=O)N1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(OC)cn3)ccc1F)N=C(N)N(C)S2(=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)c3ccccc3)C4)c2)nc1
InChIInChI=1S/C28H30FN5O6S2.C26H34FN5O6S2.C24H30FN5O6S2.C24H30FN5O4S.C23H27F2N5O3S/c1-27(22-15-19(9-11-23(22)29)16-25(35)24-12-10-20(40-3)17-31-24)28(42(38,39)33(2)26(30)32-27)13-14-34(18-28)41(36,37)21-7-5-4-6-8-21;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;1-5-37(32,33)30-11-10-24(15-30)23(2,28-22(26)29(3)38(24,34)35)18-12-16(6-8-19(18)25)13-21(31)20-9-7-17(36-4)14-27-20;1-5-30-11-10-24(15-30)23(2,28-22(26)29(3)35(24,32)33)18-12-16(6-8-19(18)25)13-21(31)20-9-7-17(34-4)14-27-20;1-4-30-10-9-23(14-30)22(2,28-21(26)29(3)34(23,32)33)17-11-15(5-7-18(17)25)12-20(31)19-8-6-16(24)13-27-19/h4-12,15,17H,13-14,16,18H2,1-3H3,(H2,30,32);6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H2,28,30);6-9,12,14H,5,10-11,13,15H2,1-4H3,(H2,26,28);6-9,12,14H,5,10-11,13,15H2,1-4H3,(H2,26,28);5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,26,28)/t27-,28+;25-,26+;2*23-,24+;22-,23-/m11111/s1
InChIKeyFSVVZYKCTOHCRV-WIGYSOOKSA-N
XLogP9.42
TPSA684.14 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds33
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002774.26
LogP ≤ 59.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Analyze 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 158131708) is 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 CCN1CC[C@@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CCN1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(OC)cn3)ccc1F)N=C(N)N(C)S2(=O)=O.CCS(=O)(=O)N1CC[C@]2(C1)[C@@](C)(c1cc(CC(=O)c3ccc(OC)cn3)ccc1F)N=C(N)N(C)S2(=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)c3ccccc3)C4)c2)nc1.
What is the InChIKey of 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 FSVVZYKCTOHCRV-WIGYSOOKSA-N. The full InChI is InChI=1S/C28H30FN5O6S2.C26H34FN5O6S2.C24H30FN5O6S2.C24H30FN5O4S.C23H27F2N5O3S/c1-27(22-15-19(9-11-23(22)29)16-25(35)24-12-10-20(40-3)17-31-24)28(42(38,39)33(2)26(30)32-27)13-14-34(18-28)41(36,37)21-7-5-4-6-8-21;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;1-5-37(32,33)30-11-10-24(15-30)23(2,28-22(26)29(3)38(24,34)35)18-12-16(6-8-19(18)25)13-21(31)20-9-7-17(36-4)14-27-20;1-5-30-11-10-24(15-30)23(2,28-22(26)29(3)35(24,32)33)18-12-16(6-8-19(18)25)13-21(31)20-9-7-17(34-4)14-27-20;1-4-30-10-9-23(14-30)22(2,28-21(26)29(3)34(23,32)33)17-11-15(5-7-18(17)25)12-20(31)19-8-6-16(24)13-27-19/h4-12,15,17H,13-14,16,18H2,1-3H3,(H2,30,32);6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H2,28,30);6-9,12,14H,5,10-11,13,15H2,1-4H3,(H2,26,28);6-9,12,14H,5,10-11,13,15H2,1-4H3,(H2,26,28);5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,26,28)/t27-,28+;25-,26+;2*23-,24+;22-,23-/m11111/s1.
What are the key properties of 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 2774.26 g/mol, XLogP of 9.42, 33 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S,10R)-8-amino-2-(benzenesulfonyl)-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-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-[(5R,10R)-8-amino-2-ethyl-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-2-ethyl-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-ethylsulfonyl-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 158131708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).