2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid

C62H70N8O21S4 — CID 160851679

About 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid

2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid (PubChem CID 160851679) has the molecular formula C62H70N8O21S4 and a molecular weight of 1391.54 g/mol. Its IUPAC name is 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid
• PubChem CID: 160851679
• Molecular Formula: C62H70N8O21S4
• Molecular Weight: 1391.54 g/mol
• Exact Mass: 1390.35
• IUPAC Name: 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid
• SMILES: CC(C)Oc1cc(OC(C)(C)C(=O)Nc2ncc(C(=O)O)s2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(OC(C)(C)C=O)cc(C(=O)O)c1.CCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(=O)Nc3ncc(C(=O)OCC)s3)c2)s1
• InChI: InChI=1S/C26H30N4O8S2.C22H22N4O8S2.C14H18O5/c1-7-35-21(32)18-12-27-24(39-18)29-20(31)15-9-16(37-14(3)4)11-17(10-15)38-26(5,6)23(34)30-25-28-13-19(40-25)22(33)36-8-2;1-10(2)33-12-5-11(16(27)25-20-23-8-14(35-20)17(28)29)6-13(7-12)34-22(3,4)19(32)26-21-24-9-15(36-21)18(30)31;1-9(2)18-11-5-10(13(16)17)6-12(7-11)19-14(3,4)8-15/h9-14H,7-8H2,1-6H3,(H,27,29,31)(H,28,30,34);5-10H,1-4H3,(H,28,29)(H,30,31)(H,23,25,27)(H,24,26,32);5-9H,1-4H3,(H,16,17)
• InChIKey: SJILUVNVJIHOCZ-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 404.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.54
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid?

The IUPAC name of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid (CID 160851679) is 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid.

What is the SMILES notation for 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid?

The canonical SMILES for 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid is CC(C)Oc1cc(OC(C)(C)C(=O)Nc2ncc(C(=O)O)s2)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(OC(C)(C)C=O)cc(C(=O)O)c1.CCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(=O)Nc3ncc(C(=O)OCC)s3)c2)s1.

What is the InChIKey of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid?

The InChIKey is SJILUVNVJIHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8S2.C22H22N4O8S2.C14H18O5/c1-7-35-21(32)18-12-27-24(39-18)29-20(31)15-9-16(37-14(3)4)11-17(10-15)38-26(5,6)23(34)30-25-28-13-19(40-25)22(33)36-8-2;1-10(2)33-12-5-11(16(27)25-20-23-8-14(35-20)17(28)29)6-13(7-12)34-22(3,4)19(32)26-21-24-9-15(36-21)18(30)31;1-9(2)18-11-5-10(13(16)17)6-12(7-11)19-14(3,4)8-15/h9-14H,7-8H2,1-6H3,(H,27,29,31)(H,28,30,34);5-10H,1-4H3,(H,28,29)(H,30,31)(H,23,25,27)(H,24,26,32);5-9H,1-4H3,(H,16,17).

What are the key properties of 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid?

2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid has a molecular weight of 1391.54 g/mol, XLogP of 11.15, 28 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;ethyl 2-[[3-[1-[(5-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate;3-(2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 160851679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).