2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one

C158H184F10N32O25S6 — CID 160614359

IUPAC2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC2(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)C2(CCN(C(=O)CC3CC3)C2)S1(=O)=O.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(CC3CC3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(CCC(C)(F)F)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(Cc3cccnc3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(Cc3cnco3)C4)c2)nc1
InChIInChI=1S/C28H31FN6O4S.C26H32F3N5O4S.C26H29F2N5O4S.C26H31F2N5O4S.C26H29FN6O5S.C26H32FN5O4S/c1-27(22-13-19(6-8-23(22)29)14-25(36)24-9-7-21(39-3)16-32-24)28(40(37,38)34(2)26(30)33-27)10-12-35(18-28)17-20-5-4-11-31-15-20;1-24(28,29)9-11-34-12-10-26(16-34)25(2,32-23(30)33(3)39(26,36)37)19-13-17(5-7-20(19)27)14-22(35)21-8-6-18(38-4)15-31-21;1-25(19-11-17(5-7-20(19)28)12-22(34)21-8-6-18(27)14-30-21)26(38(36,37)32(2)24(29)31-25)9-10-33(15-26)23(35)13-16-3-4-16;1-16(2)11-23(35)33-10-9-26(15-33)25(3,31-24(29)32(4)38(26,36)37)19-12-17(5-7-20(19)28)13-22(34)21-8-6-18(27)14-30-21;1-25(20-10-17(4-6-21(20)27)11-23(34)22-7-5-18(37-3)13-30-22)26(39(35,36)32(2)24(28)31-25)8-9-33(15-26)14-19-12-29-16-38-19;1-25(20-12-18(6-8-21(20)27)13-23(33)22-9-7-19(36-3)14-29-22)26(37(34,35)31(2)24(28)30-25)10-11-32(16-26)15-17-4-5-17/h4-9,11,13,15-16H,10,12,14,17-18H2,1-3H3,(H2,30,33);5-8,13,15H,9-12,14,16H2,1-4H3,(H2,30,32);5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H2,29,31);5-8,12,14,16H,9-11,13,15H2,1-4H3,(H2,29,31);4-7,10,12-13,16H,8-9,11,14-15H2,1-3H3,(H2,28,31);6-9,12,14,17H,4-5,10-11,13,15-16H2,1-3H3,(H2,28,30)/t27-,28-;25-,26-;2*25-,26?;2*25-,26-/m111111/s1
InChIKeyRFWXENQXQKCBKQ-TVVCDJROSA-N
MW3313.79 g/mol
LogP14.82
Rot. Bonds41

About 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one

2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one (PubChem CID 160614359) has the molecular formula C158H184F10N32O25S6 and a molecular weight of 3313.79 g/mol. Its IUPAC name is 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one
PubChem CID160614359
Molecular FormulaC158H184F10N32O25S6
Molecular Weight3313.79 g/mol
Exact Mass3311.23
IUPAC Name2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC2(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)C2(CCN(C(=O)CC3CC3)C2)S1(=O)=O.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(CC3CC3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(CCC(C)(F)F)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(Cc3cccnc3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(Cc3cnco3)C4)c2)nc1
InChIInChI=1S/C28H31FN6O4S.C26H32F3N5O4S.C26H29F2N5O4S.C26H31F2N5O4S.C26H29FN6O5S.C26H32FN5O4S/c1-27(22-13-19(6-8-23(22)29)14-25(36)24-9-7-21(39-3)16-32-24)28(40(37,38)34(2)26(30)33-27)10-12-35(18-28)17-20-5-4-11-31-15-20;1-24(28,29)9-11-34-12-10-26(16-34)25(2,32-23(30)33(3)39(26,36)37)19-13-17(5-7-20(19)27)14-22(35)21-8-6-18(38-4)15-31-21;1-25(19-11-17(5-7-20(19)28)12-22(34)21-8-6-18(27)14-30-21)26(38(36,37)32(2)24(29)31-25)9-10-33(15-26)23(35)13-16-3-4-16;1-16(2)11-23(35)33-10-9-26(15-33)25(3,31-24(29)32(4)38(26,36)37)19-12-17(5-7-20(19)28)13-22(34)21-8-6-18(27)14-30-21;1-25(20-10-17(4-6-21(20)27)11-23(34)22-7-5-18(37-3)13-30-22)26(39(35,36)32(2)24(28)31-25)8-9-33(15-26)14-19-12-29-16-38-19;1-25(20-12-18(6-8-21(20)27)13-23(33)22-9-7-19(36-3)14-29-22)26(37(34,35)31(2)24(28)30-25)10-11-32(16-26)15-17-4-5-17/h4-9,11,13,15-16H,10,12,14,17-18H2,1-3H3,(H2,30,33);5-8,13,15H,9-12,14,16H2,1-4H3,(H2,30,32);5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H2,29,31);5-8,12,14,16H,9-11,13,15H2,1-4H3,(H2,29,31);4-7,10,12-13,16H,8-9,11,14-15H2,1-3H3,(H2,28,31);6-9,12,14,17H,4-5,10-11,13,15-16H2,1-3H3,(H2,28,30)/t27-,28-;25-,26-;2*25-,26?;2*25-,26-/m111111/s1
InChIKeyRFWXENQXQKCBKQ-TVVCDJROSA-N
XLogP14.82
TPSA763.74 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds41
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003313.79
LogP ≤ 514.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Analyze 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one?
The IUPAC name of 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one (CID 160614359) is 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC2(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)C2(CCN(C(=O)CC3CC3)C2)S1(=O)=O.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(CC3CC3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(CCC(C)(F)F)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(Cc3cccnc3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@]34CCN(Cc3cnco3)C4)c2)nc1.
What is the InChIKey of 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one?
The InChIKey is RFWXENQXQKCBKQ-TVVCDJROSA-N. The full InChI is InChI=1S/C28H31FN6O4S.C26H32F3N5O4S.C26H29F2N5O4S.C26H31F2N5O4S.C26H29FN6O5S.C26H32FN5O4S/c1-27(22-13-19(6-8-23(22)29)14-25(36)24-9-7-21(39-3)16-32-24)28(40(37,38)34(2)26(30)33-27)10-12-35(18-28)17-20-5-4-11-31-15-20;1-24(28,29)9-11-34-12-10-26(16-34)25(2,32-23(30)33(3)39(26,36)37)19-13-17(5-7-20(19)27)14-22(35)21-8-6-18(38-4)15-31-21;1-25(19-11-17(5-7-20(19)28)12-22(34)21-8-6-18(27)14-30-21)26(38(36,37)32(2)24(29)31-25)9-10-33(15-26)23(35)13-16-3-4-16;1-16(2)11-23(35)33-10-9-26(15-33)25(3,31-24(29)32(4)38(26,36)37)19-12-17(5-7-20(19)28)13-22(34)21-8-6-18(27)14-30-21;1-25(20-10-17(4-6-21(20)27)11-23(34)22-7-5-18(37-3)13-30-22)26(39(35,36)32(2)24(28)31-25)8-9-33(15-26)14-19-12-29-16-38-19;1-25(20-12-18(6-8-21(20)27)13-23(33)22-9-7-19(36-3)14-29-22)26(37(34,35)31(2)24(28)30-25)10-11-32(16-26)15-17-4-5-17/h4-9,11,13,15-16H,10,12,14,17-18H2,1-3H3,(H2,30,33);5-8,13,15H,9-12,14,16H2,1-4H3,(H2,30,32);5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H2,29,31);5-8,12,14,16H,9-11,13,15H2,1-4H3,(H2,29,31);4-7,10,12-13,16H,8-9,11,14-15H2,1-3H3,(H2,28,31);6-9,12,14,17H,4-5,10-11,13,15-16H2,1-3H3,(H2,28,30)/t27-,28-;25-,26-;2*25-,26?;2*25-,26-/m111111/s1.
What are the key properties of 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one?
2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one has a molecular weight of 3313.79 g/mol, XLogP of 14.82, 41 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-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-[(5R,10R)-8-amino-2-(3,3-difluorobutyl)-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-[(5R,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-methoxy-2-pyridinyl)ethanone;2-[3-[(5R,10R)-8-amino-7,10-dimethyl-2-(1,3-oxazol-5-ylmethyl)-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-2-cyclopropylethanone;1-[(10R)-8-amino-10-[2-fluoro-5-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 160614359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).