[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

C78H99Cl3N12O36S4 — CID 160684303

About [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (PubChem CID 160684303) has the molecular formula C78H99Cl3N12O36S4 and a molecular weight of 2015.32 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

• Compound Name: [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
• PubChem CID: 160684303
• Molecular Formula: C78H99Cl3N12O36S4
• Molecular Weight: 2015.32 g/mol
• Exact Mass: 2012.42
• IUPAC Name: [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
• SMILES: CC(=O)OCC(=O)N(C[C@@H](COc1nsnc1N1CCOCC1)OC(=O)COC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)CCl)C(C)(C)C.CC(=O)OCC(=O)N(C[C@@H](COc1nsnc1N1CCOCC1)OC(=O)COC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1)C(C)(C)C.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
• InChI: InChI=1S/C39H49ClN6O18S2.C27H39ClN4O13S.C12H11ClN2O5S/c1-22(63-37(52)23(2)62-32(49)20-61-38(53)27-14-30(66(41,54)55)28(40)15-29(27)42-16-25-8-7-11-57-25)36(51)60-21-33(50)64-26(17-46(39(4,5)6)31(48)19-58-24(3)47)18-59-35-34(43-65-44-35)45-9-12-56-13-10-45;1-16(44-26(38)17(2)43-21(35)11-28)25(37)42-15-22(36)45-19(12-32(27(4,5)6)20(34)14-40-18(3)33)13-41-24-23(29-46-30-24)31-7-9-39-10-8-31;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h7-8,11,14-15,22-23,26,42H,9-10,12-13,16-21H2,1-6H3,(H2,41,54,55);16-17,19H,7-15H2,1-6H3;1-5,15H,6H2,(H,16,17)(H2,14,18,19)/t22-,23-,26+;16-,17-,19+;/m11./s1
• InChIKey: ROOBBPOFXYSJRT-SMCWHLJKSA-N
• XLogP: 4.02
• TPSA: 632.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 43
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2015.32
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?

The IUPAC name of [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid (CID 160684303) is [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid.

What is the SMILES notation for [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?

The canonical SMILES for [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is CC(=O)OCC(=O)N(C[C@@H](COc1nsnc1N1CCOCC1)OC(=O)COC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)CCl)C(C)(C)C.CC(=O)OCC(=O)N(C[C@@H](COc1nsnc1N1CCOCC1)OC(=O)COC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1)C(C)(C)C.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.

What is the InChIKey of [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?

The InChIKey is ROOBBPOFXYSJRT-SMCWHLJKSA-N. The full InChI is InChI=1S/C39H49ClN6O18S2.C27H39ClN4O13S.C12H11ClN2O5S/c1-22(63-37(52)23(2)62-32(49)20-61-38(53)27-14-30(66(41,54)55)28(40)15-29(27)42-16-25-8-7-11-57-25)36(51)60-21-33(50)64-26(17-46(39(4,5)6)31(48)19-58-24(3)47)18-59-35-34(43-65-44-35)45-9-12-56-13-10-45;1-16(44-26(38)17(2)43-21(35)11-28)25(37)42-15-22(36)45-19(12-32(27(4,5)6)20(34)14-40-18(3)33)13-41-24-23(29-46-30-24)31-7-9-39-10-8-31;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h7-8,11,14-15,22-23,26,42H,9-10,12-13,16-21H2,1-6H3,(H2,41,54,55);16-17,19H,7-15H2,1-6H3;1-5,15H,6H2,(H,16,17)(H2,14,18,19)/t22-,23-,26+;16-,17-,19+;/m11./s1.

What are the key properties of [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid?

[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 2015.32 g/mol, XLogP of 4.02, 43 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl] (2R)-2-(2-chloroacetyl)oxypropanoate;[2-[(2R)-1-[(2R)-1-[2-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 160684303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).