tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate

C146H171F4N16O34S4+ — CID 157277419

IUPACtert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
SMILESC#CC#CC.C#CC#CC#C.C#CC#CC#CC.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc(CC(=O)c3ccc(C)cn3)ccc1F)CS2(=O)=O.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc([N+](=O)[O-])ccc1F)CS2(=O)=O.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=[NH+][C@](C)(c1cc(N)ccc1F)CS2(=O)=O.CC#CC#CC#CC.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N3)c2)nc1
InChIInChI=1S/C35H43FN4O9S.C31H39FN4O7S.C27H35FN4O10S.C27H37FN4O8S.C8H6.C7H4.C6H2.C5H4/c1-10-15-47-29(42)39-19-35(20-39)28(40(30(43)48-32(3,4)5)31(44)49-33(6,7)8)38-34(9,21-50(35,45)46)24-16-23(12-13-25(24)36)17-27(41)26-14-11-22(2)18-37-26;1-19-9-12-23(34-15-19)24(37)14-20-10-11-22(32)21(13-20)30(8)18-44(40,41)31(16-33-17-31)25(35-30)36(26(38)42-28(2,3)4)27(39)43-29(5,6)7;1-9-12-40-21(33)30-14-27(15-30)20(31(22(34)41-24(2,3)4)23(35)42-25(5,6)7)29-26(8,16-43(27,38)39)18-13-17(32(36)37)10-11-19(18)28;1-9-12-38-21(33)31-14-27(15-31)20(32(22(34)39-24(2,3)4)23(35)40-25(5,6)7)30-26(8,16-41(27,36)37)18-13-17(29)10-11-19(18)28;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2/h10-14,16,18H,1,15,17,19-21H2,2-9H3;9-13,15,33H,14,16-18H2,1-8H3;9-11,13H,1,12,14-16H2,2-8H3;9-11,13H,1,12,14-16,29H2,2-8H3;1-2H3;1H,2H3;1-2H;1H,2H3/p+1/t34-;30-;2*26-;;;;/m0000..../s1
InChIKeyGSZSCBXBPREIHU-VAOJTKRISA-O
MW2898.31 g/mol
LogP19.04
Rot. Bonds17

About tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate

tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate (PubChem CID 157277419) has the molecular formula C146H171F4N16O34S4+ and a molecular weight of 2898.31 g/mol. Its IUPAC name is tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
PubChem CID157277419
Molecular FormulaC146H171F4N16O34S4+
Molecular Weight2898.31 g/mol
Exact Mass2896.10
IUPAC Nametert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
SMILESC#CC#CC.C#CC#CC#C.C#CC#CC#CC.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc(CC(=O)c3ccc(C)cn3)ccc1F)CS2(=O)=O.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc([N+](=O)[O-])ccc1F)CS2(=O)=O.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=[NH+][C@](C)(c1cc(N)ccc1F)CS2(=O)=O.CC#CC#CC#CC.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N3)c2)nc1
InChIInChI=1S/C35H43FN4O9S.C31H39FN4O7S.C27H35FN4O10S.C27H37FN4O8S.C8H6.C7H4.C6H2.C5H4/c1-10-15-47-29(42)39-19-35(20-39)28(40(30(43)48-32(3,4)5)31(44)49-33(6,7)8)38-34(9,21-50(35,45)46)24-16-23(12-13-25(24)36)17-27(41)26-14-11-22(2)18-37-26;1-19-9-12-23(34-15-19)24(37)14-20-10-11-22(32)21(13-20)30(8)18-44(40,41)31(16-33-17-31)25(35-30)36(26(38)42-28(2,3)4)27(39)43-29(5,6)7;1-9-12-40-21(33)30-14-27(15-30)20(31(22(34)41-24(2,3)4)23(35)42-25(5,6)7)29-26(8,16-43(27,38)39)18-13-17(32(36)37)10-11-19(18)28;1-9-12-38-21(33)31-14-27(15-31)20(32(22(34)39-24(2,3)4)23(35)40-25(5,6)7)30-26(8,16-41(27,36)37)18-13-17(29)10-11-19(18)28;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2/h10-14,16,18H,1,15,17,19-21H2,2-9H3;9-13,15,33H,14,16-18H2,1-8H3;9-11,13H,1,12,14-16H2,2-8H3;9-11,13H,1,12,14-16,29H2,2-8H3;1-2H3;1H,2H3;1-2H;1H,2H3/p+1/t34-;30-;2*26-;;;;/m0000..../s1
InChIKeyGSZSCBXBPREIHU-VAOJTKRISA-O
XLogP19.04
TPSA640.70 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds17
Heavy Atoms204
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002898.31
LogP ≤ 519.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?
The IUPAC name of tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate (CID 157277419) is tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate.
What is the SMILES notation for tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?
The canonical SMILES for tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate is C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc(CC(=O)c3ccc(C)cn3)ccc1F)CS2(=O)=O.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc([N+](=O)[O-])ccc1F)CS2(=O)=O.C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=[NH+][C@](C)(c1cc(N)ccc1F)CS2(=O)=O.CC#CC#CC#CC.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N3)c2)nc1.
What is the InChIKey of tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?
The InChIKey is GSZSCBXBPREIHU-VAOJTKRISA-O. The full InChI is InChI=1S/C35H43FN4O9S.C31H39FN4O7S.C27H35FN4O10S.C27H37FN4O8S.C8H6.C7H4.C6H2.C5H4/c1-10-15-47-29(42)39-19-35(20-39)28(40(30(43)48-32(3,4)5)31(44)49-33(6,7)8)38-34(9,21-50(35,45)46)24-16-23(12-13-25(24)36)17-27(41)26-14-11-22(2)18-37-26;1-19-9-12-23(34-15-19)24(37)14-20-10-11-22(32)21(13-20)30(8)18-44(40,41)31(16-33-17-31)25(35-30)36(26(38)42-28(2,3)4)27(39)43-29(5,6)7;1-9-12-40-21(33)30-14-27(15-30)20(31(22(34)41-24(2,3)4)23(35)42-25(5,6)7)29-26(8,16-43(27,38)39)18-13-17(32(36)37)10-11-19(18)28;1-9-12-38-21(33)31-14-27(15-31)20(32(22(34)39-24(2,3)4)23(35)40-25(5,6)7)30-26(8,16-41(27,36)37)18-13-17(29)10-11-19(18)28;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2/h10-14,16,18H,1,15,17,19-21H2,2-9H3;9-13,15,33H,14,16-18H2,1-8H3;9-11,13H,1,12,14-16H2,2-8H3;9-11,13H,1,12,14-16,29H2,2-8H3;1-2H3;1H,2H3;1-2H;1H,2H3/p+1/t34-;30-;2*26-;;;;/m0000..../s1.
What are the key properties of tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?
tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate has a molecular weight of 2898.31 g/mol, XLogP of 19.04, 17 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate is sourced from PubChem (CID 157277419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).