(2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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

C45H66N7O13S+ — CID 138524072

About (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 138524072) has the molecular formula C45H66N7O13S+ and a molecular weight of 945.13 g/mol. Its IUPAC name is (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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: 138524072
• Molecular Formula: C45H66N7O13S+
• Molecular Weight: 945.13 g/mol
• Exact Mass: 944.44
• IUPAC Name: (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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)NCCCn1cc(-c2ccc3c(c2)CCC(C(C)(O/N=C(\C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)c[n+]1CC(O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H65N7O13S/c1-41(2,3)61-36(56)45(13,65-50-34(35(54)55)31-26-66-37(48-31)49-40(59)64-44(10,11)12)33-18-16-28-21-27(15-17-32(28)60-33)29-23-51(20-14-19-46-38(57)62-42(4,5)6)52(24-29)25-30(53)22-47-39(58)63-43(7,8)9/h15,17,21,23-24,26,30,33,53H,14,16,18-20,22,25H2,1-13H3,(H3-,46,47,48,49,54,55,57,58,59)/p+1/b50-34-
• InChIKey: ZFALUELAKZRHLL-RGOUMVRGSA-O
• XLogP: 6.35
• TPSA: 251.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.13
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 138524072) is (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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)NCCCn1cc(-c2ccc3c(c2)CCC(C(C)(O/N=C(\C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)c[n+]1CC(O)CNC(=O)OC(C)(C)C.

What is the InChIKey of (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 ZFALUELAKZRHLL-RGOUMVRGSA-O. The full InChI is InChI=1S/C45H65N7O13S/c1-41(2,3)61-36(56)45(13,65-50-34(35(54)55)31-26-66-37(48-31)49-40(59)64-44(10,11)12)33-18-16-28-21-27(15-17-32(28)60-33)29-23-51(20-14-19-46-38(57)62-42(4,5)6)52(24-29)25-30(53)22-47-39(58)63-43(7,8)9/h15,17,21,23-24,26,30,33,53H,14,16,18-20,22,25H2,1-13H3,(H3-,46,47,48,49,54,55,57,58,59)/p+1/b50-34-.

What are the key properties of (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 945.13 g/mol, XLogP of 6.35, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[6-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]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 138524072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).