2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid

C57H49Cl4N5O8S2 — CID 130224737

About 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid

2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 130224737) has the molecular formula C57H49Cl4N5O8S2 and a molecular weight of 1137.99 g/mol. Its IUPAC name is 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 130224737
• Molecular Formula: C57H49Cl4N5O8S2
• Molecular Weight: 1137.99 g/mol
• Exact Mass: 1135.18
• IUPAC Name: 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(N3CC4CC(OCc5c(-c6c(Cl)cc(-c7cc(Cl)c(-c8noc(C9CC9)c8COC8CC9(CCN(c%10ccc%11cc(C(=O)O)sc%11c%10)C9)C8)c(Cl)c7)cc6Cl)noc5C5CC5)CC4C3)sc2c1
• InChI: InChI=1S/C57H49Cl4N5O8S2/c58-40-13-31(14-41(59)48(40)50-38(52(73-63-50)27-1-2-27)24-71-36-11-33-22-66(23-34(33)12-36)56-62-44-8-6-30(54(67)68)18-46(44)76-56)32-15-42(60)49(43(61)16-32)51-39(53(74-64-51)28-3-4-28)25-72-37-20-57(21-37)9-10-65(26-57)35-7-5-29-17-47(55(69)70)75-45(29)19-35/h5-8,13-19,27-28,33-34,36-37H,1-4,9-12,20-26H2,(H,67,68)(H,69,70)
• InChIKey: GJXKUFRDIYNFMG-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 164.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.99
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid (CID 130224737) is 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CC4CC(OCc5c(-c6c(Cl)cc(-c7cc(Cl)c(-c8noc(C9CC9)c8COC8CC9(CCN(c%10ccc%11cc(C(=O)O)sc%11c%10)C9)C8)c(Cl)c7)cc6Cl)noc5C5CC5)CC4C3)sc2c1.

What is the InChIKey of 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is GJXKUFRDIYNFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49Cl4N5O8S2/c58-40-13-31(14-41(59)48(40)50-38(52(73-63-50)27-1-2-27)24-71-36-11-33-22-66(23-34(33)12-36)56-62-44-8-6-30(54(67)68)18-46(44)76-56)32-15-42(60)49(43(61)16-32)51-39(53(74-64-51)28-3-4-28)25-72-37-20-57(21-37)9-10-65(26-57)35-7-5-29-17-47(55(69)70)75-45(29)19-35/h5-8,13-19,27-28,33-34,36-37H,1-4,9-12,20-26H2,(H,67,68)(H,69,70).

What are the key properties of 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 1137.99 g/mol, XLogP of 15.26, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[4-[4-[4-[[6-(2-carboxy-1-benzothiophen-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-5-cyclopropyl-1,2-oxazol-3-yl]-3,5-dichlorophenyl]-2,6-dichlorophenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 130224737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).