(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate

C96H123N3O21S12 — CID 160899096

IUPAC(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate
SMILESCCOC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.CN(C)C(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.CNC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.COC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.NC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.O=C(CCCC[C@@H]1CCSS1)Oc1ccccc1C(=O)O
InChIInChI=1S/C17H23NO3S2.C17H22O4S2.C16H21NO3S2.C16H20O4S2.C15H19NO3S2.C15H18O4S2/c1-18(2)17(20)14-8-4-5-9-15(14)21-16(19)10-6-3-7-13-11-12-22-23-13;1-2-20-17(19)14-8-4-5-9-15(14)21-16(18)10-6-3-7-13-11-12-22-23-13;1-17-16(19)13-7-3-4-8-14(13)20-15(18)9-5-2-6-12-10-11-21-22-12;1-19-16(18)13-7-3-4-8-14(13)20-15(17)9-5-2-6-12-10-11-21-22-12;16-15(18)12-6-2-3-7-13(12)19-14(17)8-4-1-5-11-9-10-20-21-11;16-14(8-4-1-5-11-9-10-20-21-11)19-13-7-3-2-6-12(13)15(17)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;4-5,8-9,13H,2-3,6-7,10-12H2,1H3;3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,17,19);3-4,7-8,12H,2,5-6,9-11H2,1H3;2-3,6-7,11H,1,4-5,8-10H2,(H2,16,18);2-3,6-7,11H,1,4-5,8-10H2,(H,17,18)/t2*13-;2*12-;2*11-/m111111/s1
InChIKeySPGLPWDFXIAXNM-UZHIFSFDSA-N
MW2039.84 g/mol
LogP23.66
Rot. Bonds43

About (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate

(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate (PubChem CID 160899096) has the molecular formula C96H123N3O21S12 and a molecular weight of 2039.84 g/mol. Its IUPAC name is (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate
PubChem CID160899096
Molecular FormulaC96H123N3O21S12
Molecular Weight2039.84 g/mol
Exact Mass2037.53
IUPAC Name(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate
SMILESCCOC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.CN(C)C(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.CNC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.COC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.NC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.O=C(CCCC[C@@H]1CCSS1)Oc1ccccc1C(=O)O
InChIInChI=1S/C17H23NO3S2.C17H22O4S2.C16H21NO3S2.C16H20O4S2.C15H19NO3S2.C15H18O4S2/c1-18(2)17(20)14-8-4-5-9-15(14)21-16(19)10-6-3-7-13-11-12-22-23-13;1-2-20-17(19)14-8-4-5-9-15(14)21-16(18)10-6-3-7-13-11-12-22-23-13;1-17-16(19)13-7-3-4-8-14(13)20-15(18)9-5-2-6-12-10-11-21-22-12;1-19-16(18)13-7-3-4-8-14(13)20-15(17)9-5-2-6-12-10-11-21-22-12;16-15(18)12-6-2-3-7-13(12)19-14(17)8-4-1-5-11-9-10-20-21-11;16-14(8-4-1-5-11-9-10-20-21-11)19-13-7-3-2-6-12(13)15(17)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;4-5,8-9,13H,2-3,6-7,10-12H2,1H3;3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,17,19);3-4,7-8,12H,2,5-6,9-11H2,1H3;2-3,6-7,11H,1,4-5,8-10H2,(H2,16,18);2-3,6-7,11H,1,4-5,8-10H2,(H,17,18)/t2*13-;2*12-;2*11-/m111111/s1
InChIKeySPGLPWDFXIAXNM-UZHIFSFDSA-N
XLogP23.66
TPSA340.20 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.84
LogP ≤ 523.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate?
The IUPAC name of (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate (CID 160899096) is (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate.
What is the SMILES notation for (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate?
The canonical SMILES for (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate is CCOC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.CN(C)C(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.CNC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.COC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.NC(=O)c1ccccc1OC(=O)CCCC[C@@H]1CCSS1.O=C(CCCC[C@@H]1CCSS1)Oc1ccccc1C(=O)O.
What is the InChIKey of (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate?
The InChIKey is SPGLPWDFXIAXNM-UZHIFSFDSA-N. The full InChI is InChI=1S/C17H23NO3S2.C17H22O4S2.C16H21NO3S2.C16H20O4S2.C15H19NO3S2.C15H18O4S2/c1-18(2)17(20)14-8-4-5-9-15(14)21-16(19)10-6-3-7-13-11-12-22-23-13;1-2-20-17(19)14-8-4-5-9-15(14)21-16(18)10-6-3-7-13-11-12-22-23-13;1-17-16(19)13-7-3-4-8-14(13)20-15(18)9-5-2-6-12-10-11-21-22-12;1-19-16(18)13-7-3-4-8-14(13)20-15(17)9-5-2-6-12-10-11-21-22-12;16-15(18)12-6-2-3-7-13(12)19-14(17)8-4-1-5-11-9-10-20-21-11;16-14(8-4-1-5-11-9-10-20-21-11)19-13-7-3-2-6-12(13)15(17)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;4-5,8-9,13H,2-3,6-7,10-12H2,1H3;3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,17,19);3-4,7-8,12H,2,5-6,9-11H2,1H3;2-3,6-7,11H,1,4-5,8-10H2,(H2,16,18);2-3,6-7,11H,1,4-5,8-10H2,(H,17,18)/t2*13-;2*12-;2*11-/m111111/s1.
What are the key properties of (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate?
(2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate has a molecular weight of 2039.84 g/mol, XLogP of 23.66, 43 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 5-[(3R)-dithiolan-3-yl]pentanoate;[2-(dimethylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate;[2-(methylcarbamoyl)phenyl] 5-[(3R)-dithiolan-3-yl]pentanoate;methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]benzoate is sourced from PubChem (CID 160899096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).