2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone

C164H194F8N34O24S6 — CID 158393693

IUPAC2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3=CCC=N3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3=CCC=N3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3CCCC3)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(Cc3ccn(C)c3)C4)c2)nc1
InChIInChI=1S/C28H33FN6O4S.C28H31FN6O4S.C28H36FN5O4S.2C27H31FN6O4S.C26H32F3N5O4S/c1-27(22-13-19(5-7-23(22)29)14-25(36)24-8-6-21(39-4)15-31-24)28(40(37,38)34(3)26(30)32-27)10-12-35(18-28)17-20-9-11-33(2)16-20;1-27(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;1-27(22-14-20(8-10-23(22)29)15-25(35)24-11-9-21(38-3)16-31-24)28(39(36,37)33(2)26(30)32-27)12-13-34(18-28)17-19-6-4-5-7-19;2*1-26(21-13-18(6-8-22(21)28)14-24(35)23-9-7-20(38-3)15-31-23)27(39(36,37)33(2)25(29)32-26)10-12-34(17-27)16-19-5-4-11-30-19;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/h5-9,11,13,15-16H,10,12,14,17-18H2,1-4H3,(H2,30,32);4-9,11,13,15-16H,10,12,14,17-18H2,1-3H3,(H2,30,33);8-11,14,16,19H,4-7,12-13,15,17-18H2,1-3H3,(H2,30,32);2*5-9,11,13,15H,4,10,12,14,16-17H2,1-3H3,(H2,29,32);5-8,13,15H,9-12,14,16H2,1-4H3,(H2,30,32)/t3*27-,28+;2*26-,27+;25-,26+/m111111/s1
InChIKeyGXHALDDXNAPDIB-ACRLMHAESA-N
MW3369.96 g/mol
LogP15.51
Rot. Bonds43

About 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone

2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone (PubChem CID 158393693) has the molecular formula C164H194F8N34O24S6 and a molecular weight of 3369.96 g/mol. Its IUPAC name is 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone
PubChem CID158393693
Molecular FormulaC164H194F8N34O24S6
Molecular Weight3369.96 g/mol
Exact Mass3367.32
IUPAC Name2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3=CCC=N3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3=CCC=N3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3CCCC3)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(Cc3ccn(C)c3)C4)c2)nc1
InChIInChI=1S/C28H33FN6O4S.C28H31FN6O4S.C28H36FN5O4S.2C27H31FN6O4S.C26H32F3N5O4S/c1-27(22-13-19(5-7-23(22)29)14-25(36)24-8-6-21(39-4)15-31-24)28(40(37,38)34(3)26(30)32-27)10-12-35(18-28)17-20-9-11-33(2)16-20;1-27(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;1-27(22-14-20(8-10-23(22)29)15-25(35)24-11-9-21(38-3)16-31-24)28(39(36,37)33(2)26(30)32-27)12-13-34(18-28)17-19-6-4-5-7-19;2*1-26(21-13-18(6-8-22(21)28)14-24(35)23-9-7-20(38-3)15-31-23)27(39(36,37)33(2)25(29)32-26)10-12-34(17-27)16-19-5-4-11-30-19;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/h5-9,11,13,15-16H,10,12,14,17-18H2,1-4H3,(H2,30,32);4-9,11,13,15-16H,10,12,14,17-18H2,1-3H3,(H2,30,33);8-11,14,16,19H,4-7,12-13,15,17-18H2,1-3H3,(H2,30,32);2*5-9,11,13,15H,4,10,12,14,16-17H2,1-3H3,(H2,29,32);5-8,13,15H,9-12,14,16H2,1-4H3,(H2,30,32)/t3*27-,28+;2*26-,27+;25-,26+/m111111/s1
InChIKeyGXHALDDXNAPDIB-ACRLMHAESA-N
XLogP15.51
TPSA751.68 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds43
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003369.96
LogP ≤ 515.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Analyze 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-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-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone (CID 158393693) is 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone is COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3=CCC=N3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3=CCC=N3)C4)c2)nc1.COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3CCCC3)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(Cc3ccn(C)c3)C4)c2)nc1.
What is the InChIKey of 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone?
The InChIKey is GXHALDDXNAPDIB-ACRLMHAESA-N. The full InChI is InChI=1S/C28H33FN6O4S.C28H31FN6O4S.C28H36FN5O4S.2C27H31FN6O4S.C26H32F3N5O4S/c1-27(22-13-19(5-7-23(22)29)14-25(36)24-8-6-21(39-4)15-31-24)28(40(37,38)34(3)26(30)32-27)10-12-35(18-28)17-20-9-11-33(2)16-20;1-27(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;1-27(22-14-20(8-10-23(22)29)15-25(35)24-11-9-21(38-3)16-31-24)28(39(36,37)33(2)26(30)32-27)12-13-34(18-28)17-19-6-4-5-7-19;2*1-26(21-13-18(6-8-22(21)28)14-24(35)23-9-7-20(38-3)15-31-23)27(39(36,37)33(2)25(29)32-26)10-12-34(17-27)16-19-5-4-11-30-19;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/h5-9,11,13,15-16H,10,12,14,17-18H2,1-4H3,(H2,30,32);4-9,11,13,15-16H,10,12,14,17-18H2,1-3H3,(H2,30,33);8-11,14,16,19H,4-7,12-13,15,17-18H2,1-3H3,(H2,30,32);2*5-9,11,13,15H,4,10,12,14,16-17H2,1-3H3,(H2,29,32);5-8,13,15H,9-12,14,16H2,1-4H3,(H2,30,32)/t3*27-,28+;2*26-,27+;25-,26+/m111111/s1.
What are the key properties of 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone?
2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone has a molecular weight of 3369.96 g/mol, XLogP of 15.51, 43 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S,10R)-8-amino-2-(cyclopentylmethyl)-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-(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-[(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-methoxy-2-pyridinyl)ethanone;bis(2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(3H-pyrrol-5-ylmethyl)-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-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 158393693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).