(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C28H38N7O8S+ — CID 129250313

IUPAC(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)cn2)c1
InChIInChI=1S/C28H37N7O8S/c1-27(2,3)42-25(38)29-10-7-11-34-12-13-35(18-34)21-9-8-19(16-30-21)40-14-15-41-33-22(23(36)37)20-17-44-24(31-20)32-26(39)43-28(4,5)6/h8-9,12-13,16-18H,7,10-11,14-15H2,1-6H3,(H2-,29,31,32,36,37,38,39)/p+1/b33-22-
InChIKeyRWUAOWBCPCJLLU-NVMPUMLXSA-O
MW632.72 g/mol
LogP3.76
Rot. Bonds13

About (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 129250313) has the molecular formula C28H38N7O8S+ and a molecular weight of 632.72 g/mol. Its IUPAC name is (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID129250313
Molecular FormulaC28H38N7O8S+
Molecular Weight632.72 g/mol
Exact Mass632.25
IUPAC Name(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)cn2)c1
InChIInChI=1S/C28H37N7O8S/c1-27(2,3)42-25(38)29-10-7-11-34-12-13-35(18-34)21-9-8-19(16-30-21)40-14-15-41-33-22(23(36)37)20-17-44-24(31-20)32-26(39)43-28(4,5)6/h8-9,12-13,16-18H,7,10-11,14-15H2,1-6H3,(H2-,29,31,32,36,37,38,39)/p+1/b33-22-
InChIKeyRWUAOWBCPCJLLU-NVMPUMLXSA-O
XLogP3.76
TPSA179.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 129250313) is (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)NCCC[n+]1ccn(-c2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)cn2)c1.
What is the InChIKey of (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RWUAOWBCPCJLLU-NVMPUMLXSA-O. The full InChI is InChI=1S/C28H37N7O8S/c1-27(2,3)42-25(38)29-10-7-11-34-12-13-35(18-34)21-9-8-19(16-30-21)40-14-15-41-33-22(23(36)37)20-17-44-24(31-20)32-26(39)43-28(4,5)6/h8-9,12-13,16-18H,7,10-11,14-15H2,1-6H3,(H2-,29,31,32,36,37,38,39)/p+1/b33-22-.
What are the key properties of (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 632.72 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazol-3-ium-1-yl]-3-pyridinyl]oxy]ethoxyimino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 129250313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).