(2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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

C44H63N7O14S — CID 129250961

About (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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

(2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 129250961) has the molecular formula C44H63N7O14S and a molecular weight of 946.09 g/mol. Its IUPAC name is (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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: (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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: 129250961
• Molecular Formula: C44H63N7O14S
• Molecular Weight: 946.09 g/mol
• Exact Mass: 945.42
• IUPAC Name: (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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)NCCCn1cc(-c2ccc(OCC(O/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H63N7O14S/c1-40(2,3)60-33(54)30(65-49-31(32(52)53)29-25-66-34(46-29)48-37(56)62-42(7,8)9)24-59-27-19-17-26(18-20-27)28-23-50(22-16-21-45-36(55)61-41(4,5)6)35(47-28)51(38(57)63-43(10,11)12)39(58)64-44(13,14)15/h17-20,23,25,30H,16,21-22,24H2,1-15H3,(H,45,55)(H,52,53)(H,46,48,56)/b49-31-
• InChIKey: GDQIGEPJDUEVAM-WLWOLPEWSA-N
• XLogP: 8.54
• TPSA: 257.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.09
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 129250961) is (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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)NCCCn1cc(-c2ccc(OCC(O/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 GDQIGEPJDUEVAM-WLWOLPEWSA-N. The full InChI is InChI=1S/C44H63N7O14S/c1-40(2,3)60-33(54)30(65-49-31(32(52)53)29-25-66-34(46-29)48-37(56)62-42(7,8)9)24-59-27-19-17-26(18-20-27)28-23-50(22-16-21-45-36(55)61-41(4,5)6)35(47-28)51(38(57)63-43(10,11)12)39(58)64-44(13,14)15/h17-20,23,25,30H,16,21-22,24H2,1-15H3,(H,45,55)(H,52,53)(H,46,48,56)/b49-31-.

What are the key properties of (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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?

(2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 946.09 g/mol, XLogP of 8.54, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-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 129250961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).