2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate

C150H159N11O35 — CID 158368810

About 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate

2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate (PubChem CID 158368810) has the molecular formula C150H159N11O35 and a molecular weight of 2675.96 g/mol. Its IUPAC name is 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate
• PubChem CID: 158368810
• Molecular Formula: C150H159N11O35
• Molecular Weight: 2675.96 g/mol
• Exact Mass: 2674.10
• IUPAC Name: 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate
• SMILES: N#CCCOC(=O)CCc1cccc(CCC(=O)OCCOC(=O)c2ccccc2)c1.N#CCCOC(=O)CCc1cccc(CCC(=O)OCCOc2ccccc2)c1.N#CCN(CC#N)C(=O)CCc1cccc(CCC(=O)OCCOC(=O)c2ccccc2)c1.O=C(CCc1cccc(CCC(=O)OCCN2C(=O)C3CCCCC3C2=O)c1)OCCOC(=O)c1ccccc1.O=C(Cc1ccccc1)OC(COC(=O)Nc1ccccc1)CN1C(=O)C2CCCCC2C1=O.[C-]#[N+]CC(=O)NCC(COC(=O)Nc1ccccc1)OC(=O)Cc1ccccc1
• InChI: InChI=1S/C31H35NO8.C26H28N2O6.C25H25N3O5.C24H25NO6.C23H25NO5.C21H21N3O5/c33-27(38-18-17-32-29(35)25-11-4-5-12-26(25)30(32)36)15-13-22-7-6-8-23(21-22)14-16-28(34)39-19-20-40-31(37)24-9-2-1-3-10-24;29-23(15-18-9-3-1-4-10-18)34-20(17-33-26(32)27-19-11-5-2-6-12-19)16-28-24(30)21-13-7-8-14-22(21)25(28)31;26-13-15-28(16-14-27)23(29)11-9-20-5-4-6-21(19-20)10-12-24(30)32-17-18-33-25(31)22-7-2-1-3-8-22;25-14-5-15-29-22(26)12-10-19-6-4-7-20(18-19)11-13-23(27)30-16-17-31-24(28)21-8-2-1-3-9-21;24-14-5-15-28-22(25)12-10-19-6-4-7-20(18-19)11-13-23(26)29-17-16-27-21-8-2-1-3-9-21;1-22-14-19(25)23-13-18(29-20(26)12-16-8-4-2-5-9-16)15-28-21(27)24-17-10-6-3-7-11-17/h1-3,6-10,21,25-26H,4-5,11-20H2;1-6,9-12,20-22H,7-8,13-17H2,(H,27,32);1-8,19H,9-12,15-18H2;1-4,6-9,18H,5,10-13,15-17H2;1-4,6-9,18H,5,10-13,15-17H2;2-11,18H,12-15H2,(H,23,25)(H,24,27)
• InChIKey: GUIXITFXVBDIEL-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 625.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 66
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.96
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate?

The IUPAC name of 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate (CID 158368810) is 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate.

What is the SMILES notation for 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate?

The canonical SMILES for 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate is N#CCCOC(=O)CCc1cccc(CCC(=O)OCCOC(=O)c2ccccc2)c1.N#CCCOC(=O)CCc1cccc(CCC(=O)OCCOc2ccccc2)c1.N#CCN(CC#N)C(=O)CCc1cccc(CCC(=O)OCCOC(=O)c2ccccc2)c1.O=C(CCc1cccc(CCC(=O)OCCN2C(=O)C3CCCCC3C2=O)c1)OCCOC(=O)c1ccccc1.O=C(Cc1ccccc1)OC(COC(=O)Nc1ccccc1)CN1C(=O)C2CCCCC2C1=O.[C-]#[N+]CC(=O)NCC(COC(=O)Nc1ccccc1)OC(=O)Cc1ccccc1.

What is the InChIKey of 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate?

The InChIKey is GUIXITFXVBDIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO8.C26H28N2O6.C25H25N3O5.C24H25NO6.C23H25NO5.C21H21N3O5/c33-27(38-18-17-32-29(35)25-11-4-5-12-26(25)30(32)36)15-13-22-7-6-8-23(21-22)14-16-28(34)39-19-20-40-31(37)24-9-2-1-3-10-24;29-23(15-18-9-3-1-4-10-18)34-20(17-33-26(32)27-19-11-5-2-6-12-19)16-28-24(30)21-13-7-8-14-22(21)25(28)31;26-13-15-28(16-14-27)23(29)11-9-20-5-4-6-21(19-20)10-12-24(30)32-17-18-33-25(31)22-7-2-1-3-8-22;25-14-5-15-29-22(26)12-10-19-6-4-7-20(18-19)11-13-23(27)30-16-17-31-24(28)21-8-2-1-3-9-21;24-14-5-15-28-22(25)12-10-19-6-4-7-20(18-19)11-13-23(26)29-17-16-27-21-8-2-1-3-9-21;1-22-14-19(25)23-13-18(29-20(26)12-16-8-4-2-5-9-16)15-28-21(27)24-17-10-6-3-7-11-17/h1-3,6-10,21,25-26H,4-5,11-20H2;1-6,9-12,20-22H,7-8,13-17H2,(H,27,32);1-8,19H,9-12,15-18H2;1-4,6-9,18H,5,10-13,15-17H2;1-4,6-9,18H,5,10-13,15-17H2;2-11,18H,12-15H2,(H,23,25)(H,24,27).

What are the key properties of 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate?

2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate has a molecular weight of 2675.96 g/mol, XLogP of 19.53, 66 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[bis(cyanomethyl)amino]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-[3-[3-[3-(2-cyanoethoxy)-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;2-cyanoethyl 3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoate;2-[3-[3-[3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethoxy]-3-oxopropyl]phenyl]propanoyloxy]ethyl benzoate;[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate;[1-[(2-isocyanoacetyl)amino]-3-(phenylcarbamoyloxy)propan-2-yl] 2-phenylacetate is sourced from PubChem (CID 158368810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).