(2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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

C46H66N7O13S+ — CID 138524105

About (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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

(2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 138524105) has the molecular formula C46H66N7O13S+ and a molecular weight of 957.14 g/mol. Its IUPAC name is (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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: (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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: 138524105
• Molecular Formula: C46H66N7O13S+
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.44
• IUPAC Name: (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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(-c2ccc3c(c2)CC[C@H](C(C)(O/N=C(\C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)cn1CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C46H65N7O13S/c1-42(2,3)62-37(57)46(13,66-50-35(36(55)56)32-26-67-38(48-32)49-40(59)64-44(7,8)9)34-17-15-29-18-28(14-16-33(29)61-34)30-23-52(22-27-20-51(21-27)41(60)65-45(10,11)12)53(24-30)25-31(54)19-47-39(58)63-43(4,5)6/h14,16,18,23-24,26-27,31,34,54H,15,17,19-22,25H2,1-13H3,(H2-,47,48,49,55,56,58,59)/p+1/b50-35-/t31?,34-,46?/m1/s1
• InChIKey: IFLLLFFDMNRQGB-UQYYKLLUSA-O
• XLogP: 6.30
• TPSA: 242.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	6.30
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 (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 138524105) is (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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(-c2ccc3c(c2)CC[C@H](C(C)(O/N=C(\C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)cn1CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 IFLLLFFDMNRQGB-UQYYKLLUSA-O. The full InChI is InChI=1S/C46H65N7O13S/c1-42(2,3)62-37(57)46(13,66-50-35(36(55)56)32-26-67-38(48-32)49-40(59)64-44(7,8)9)34-17-15-29-18-28(14-16-33(29)61-34)30-23-52(22-27-20-51(21-27)41(60)65-45(10,11)12)53(24-30)25-31(54)19-47-39(58)63-43(4,5)6/h14,16,18,23-24,26-27,31,34,54H,15,17,19-22,25H2,1-13H3,(H2-,47,48,49,55,56,58,59)/p+1/b50-35-/t31?,34-,46?/m1/s1.

What are the key properties of (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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?

(2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 957.14 g/mol, XLogP of 6.30, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[(2R)-6-[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]-3,4-dihydro-2H-chromen-2-yl]-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 138524105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).