3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid

C37H48ClN6O11S+ — CID 130407267

About 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid

3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid (PubChem CID 130407267) has the molecular formula C37H48ClN6O11S+ and a molecular weight of 820.34 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid
• PubChem CID: 130407267
• Molecular Formula: C37H48ClN6O11S+
• Molecular Weight: 820.34 g/mol
• Exact Mass: 819.28
• IUPAC Name: 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid
• SMILES: C[n+]1ccc2cc(OCC(ON=C(C(=O)C(=O)O)c3nc(NC(=O)OC(C)(C)C)sc3Cl)C(=O)OC(C)(C)C)ccc2c1NCC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C37H47ClN6O11S/c1-35(2,3)52-31(48)24(55-42-25(27(45)30(46)47)26-28(38)56-32(40-26)41-33(49)53-36(4,5)6)19-51-22-11-12-23-21(15-22)13-14-43(10)29(23)39-16-20-17-44(18-20)34(50)54-37(7,8)9/h11-15,20,24H,16-19H2,1-10H3,(H2,40,41,46,47,49)/p+1
• InChIKey: CQKHVYVVKWDXCX-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 208.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.34
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid?

The IUPAC name of 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid (CID 130407267) is 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid.

What is the SMILES notation for 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid?

The canonical SMILES for 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid is C[n+]1ccc2cc(OCC(ON=C(C(=O)C(=O)O)c3nc(NC(=O)OC(C)(C)C)sc3Cl)C(=O)OC(C)(C)C)ccc2c1NCC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid?

The InChIKey is CQKHVYVVKWDXCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H47ClN6O11S/c1-35(2,3)52-31(48)24(55-42-25(27(45)30(46)47)26-28(38)56-32(40-26)41-33(49)53-36(4,5)6)19-51-22-11-12-23-21(15-22)13-14-43(10)29(23)39-16-20-17-44(18-20)34(50)54-37(7,8)9/h11-15,20,24H,16-19H2,1-10H3,(H2,40,41,46,47,49)/p+1.

What are the key properties of 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid?

3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid has a molecular weight of 820.34 g/mol, XLogP of 5.56, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[3-[2-methyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]isoquinolin-2-ium-6-yl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropanoic acid is sourced from PubChem (CID 130407267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).