2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C43H62N7O13S+ — CID 135383742

About 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 135383742) has the molecular formula C43H62N7O13S+ and a molecular weight of 917.07 g/mol. Its IUPAC name is 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 135383742
• Molecular Formula: C43H62N7O13S+
• Molecular Weight: 917.07 g/mol
• Exact Mass: 916.41
• IUPAC Name: 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NCC(O)C[n+]1cc(-c2ccc(OCC(ON=C(C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)cn1CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C43H61N7O13S/c1-40(2,3)59-35(54)32(63-47-33(34(52)53)31-25-64-36(45-31)46-38(56)61-42(7,8)9)24-58-30-15-13-27(14-16-30)28-21-49(20-26-18-48(19-26)39(57)62-43(10,11)12)50(22-28)23-29(51)17-44-37(55)60-41(4,5)6/h13-16,21-22,25-26,29,32,51H,17-20,23-24H2,1-12H3,(H2-,44,45,46,52,53,55,56)/p+1
• InChIKey: MWKUTFNVUPFEOW-UHFFFAOYSA-O
• XLogP: 5.59
• TPSA: 242.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.07
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 135383742) is 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)NCC(O)C[n+]1cc(-c2ccc(OCC(ON=C(C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)cn1CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is MWKUTFNVUPFEOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H61N7O13S/c1-40(2,3)59-35(54)32(63-47-33(34(52)53)31-25-64-36(45-31)46-38(56)61-42(7,8)9)24-58-30-15-13-27(14-16-30)28-21-49(20-26-18-48(19-26)39(57)62-43(10,11)12)50(22-28)23-29(51)17-44-37(55)60-41(4,5)6/h13-16,21-22,25-26,29,32,51H,17-20,23-24H2,1-12H3,(H2-,44,45,46,52,53,55,56)/p+1.

What are the key properties of 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 917.07 g/mol, XLogP of 5.59, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 135383742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).