bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate

C97H131N3O36S9 — CID 159884706

IUPACbis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.C=CC(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=CC(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O
InChIInChI=1S/2C19H27NO5S.C18H25NO5S.2C14H18O7S2.C13H16O7S2/c2*1-10(2)18(23)24-8-6-7-13(21)25-15-12-9-11-16(26-12)14(15)20(17(11)22)19(3,4)5;1-5-12(20)23-8-6-7-13(21)24-15-11-9-10-16(25-11)14(15)19(17(10)22)18(2,3)4;2*1-7(2)14(16)19-5-3-4-10(15)20-11-8-6-9-13(22-8)12(11)21-23(9,17)18;1-2-9(14)18-5-3-4-10(15)19-11-7-6-8-13(21-7)12(11)20-22(8,16)17/h2*11-12,14-16H,1,6-9H2,2-5H3;5,10-11,14-16H,1,6-9H2,2-4H3;2*8-9,11-13H,1,3-6H2,2H3;2,7-8,11-13H,1,3-6H2
InChIKeyNTZDORPPLAKVAM-UHFFFAOYSA-N
MW2203.70 g/mol
LogP8.50
Rot. Bonds36

About bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate

bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate (PubChem CID 159884706) has the molecular formula C97H131N3O36S9 and a molecular weight of 2203.70 g/mol. Its IUPAC name is bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Namebis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
PubChem CID159884706
Molecular FormulaC97H131N3O36S9
Molecular Weight2203.70 g/mol
Exact Mass2201.60
IUPAC Namebis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.C=CC(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=CC(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O
InChIInChI=1S/2C19H27NO5S.C18H25NO5S.2C14H18O7S2.C13H16O7S2/c2*1-10(2)18(23)24-8-6-7-13(21)25-15-12-9-11-16(26-12)14(15)20(17(11)22)19(3,4)5;1-5-12(20)23-8-6-7-13(21)24-15-11-9-10-16(25-11)14(15)19(17(10)22)18(2,3)4;2*1-7(2)14(16)19-5-3-4-10(15)20-11-8-6-9-13(22-8)12(11)21-23(9,17)18;1-2-9(14)18-5-3-4-10(15)19-11-7-6-8-13(21-7)12(11)20-22(8,16)17/h2*11-12,14-16H,1,6-9H2,2-5H3;5,10-11,14-16H,1,6-9H2,2-4H3;2*8-9,11-13H,1,3-6H2,2H3;2,7-8,11-13H,1,3-6H2
InChIKeyNTZDORPPLAKVAM-UHFFFAOYSA-N
XLogP8.50
TPSA506.64 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds36
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.70
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butyl-5-oxo-4-azatricyclo[4.3.1.03,7]decan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 158058700
(6-tert-butyl-3,8-dimethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 159904334
bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate
CID 158464925
bis((4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonan-9-yl) 4-prop-2-enoyloxybutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate
CID 162011263
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
CID 159266945
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58264896
[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
CID 145100505
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
CID 161182870
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?
The IUPAC name of bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate (CID 159884706) is bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?
The canonical SMILES for bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate is C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.C=C(C)C(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.C=CC(=O)OCCCC(=O)OC1C2CC3C(=O)N(C(C)(C)C)C1C3S2.C=CC(=O)OCCCC(=O)OC1C2CC3C(S2)C1OS3(=O)=O.
What is the InChIKey of bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?
The InChIKey is NTZDORPPLAKVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H27NO5S.C18H25NO5S.2C14H18O7S2.C13H16O7S2/c2*1-10(2)18(23)24-8-6-7-13(21)25-15-12-9-11-16(26-12)14(15)20(17(11)22)19(3,4)5;1-5-12(20)23-8-6-7-13(21)24-15-11-9-10-16(25-11)14(15)19(17(10)22)18(2,3)4;2*1-7(2)14(16)19-5-3-4-10(15)20-11-8-6-9-13(22-8)12(11)21-23(9,17)18;1-2-9(14)18-5-3-4-10(15)19-11-7-6-8-13(21-7)12(11)20-22(8,16)17/h2*11-12,14-16H,1,6-9H2,2-5H3;5,10-11,14-16H,1,6-9H2,2-4H3;2*8-9,11-13H,1,3-6H2,2H3;2,7-8,11-13H,1,3-6H2.
What are the key properties of bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate?
bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate has a molecular weight of 2203.70 g/mol, XLogP of 8.50, 36 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(4-tert-butyl-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate;bis((5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 159884706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).