(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid

C40H56N7O12S+ — CID 129250475

About (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid

(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid (PubChem CID 129250475) has the molecular formula C40H56N7O12S+ and a molecular weight of 858.99 g/mol. Its IUPAC name is (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
• PubChem CID: 129250475
• Molecular Formula: C40H56N7O12S+
• Molecular Weight: 858.99 g/mol
• Exact Mass: 858.37
• IUPAC Name: (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
• SMILES: CC(C)(C)OC(=O)NCCC[n+]1ccc(N(C(=O)OC(C)(C)C)c2ccc(OCC(O/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cn2)cc1
• InChI: InChI=1S/C40H55N7O12S/c1-37(2,3)55-32(50)28(59-45-30(31(48)49)27-24-60-33(43-27)44-35(52)57-39(7,8)9)23-54-26-14-15-29(42-22-26)47(36(53)58-40(10,11)12)25-16-20-46(21-17-25)19-13-18-41-34(51)56-38(4,5)6/h14-17,20-22,24,28H,13,18-19,23H2,1-12H3,(H2-,41,43,44,48,49,51,52)/p+1/b45-30-
• InChIKey: OHDVWFKPPYRMRJ-HNOYHUDDSA-O
• XLogP: 6.76
• TPSA: 230.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.99
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

The IUPAC name of (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid (CID 129250475) is (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid.

What is the SMILES notation for (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

The canonical SMILES for (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid is CC(C)(C)OC(=O)NCCC[n+]1ccc(N(C(=O)OC(C)(C)C)c2ccc(OCC(O/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cn2)cc1.

What is the InChIKey of (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

The InChIKey is OHDVWFKPPYRMRJ-HNOYHUDDSA-O. The full InChI is InChI=1S/C40H55N7O12S/c1-37(2,3)55-32(50)28(59-45-30(31(48)49)27-24-60-33(43-27)44-35(52)57-39(7,8)9)23-54-26-14-15-29(42-22-26)47(36(53)58-40(10,11)12)25-16-20-46(21-17-25)19-13-18-41-34(51)56-38(4,5)6/h14-17,20-22,24,28H,13,18-19,23H2,1-12H3,(H2-,41,43,44,48,49,51,52)/p+1/b45-30-.

What are the key properties of (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?

(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid has a molecular weight of 858.99 g/mol, XLogP of 6.76, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[[6-[(2-methylpropan-2-yl)oxycarbonyl-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-4-yl]amino]-3-pyridinyl]oxy]-1-oxopropan-2-yl]oxyiminoacetic acid is sourced from PubChem (CID 129250475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).