(2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C31H44N6O11PS+ — CID 135384870

About (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 135384870) has the molecular formula C31H44N6O11PS+ and a molecular weight of 739.76 g/mol. Its IUPAC name is (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 135384870
• Molecular Formula: C31H44N6O11PS+
• Molecular Weight: 739.76 g/mol
• Exact Mass: 739.25
• IUPAC Name: (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• SMILES: COP(=O)(O)C(COc1ccc(-c2cn(CCCNC(=O)OC(C)(C)C)[n+](C)c2)cc1)O/N=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C31H43N6O11PS/c1-30(2,3)46-28(40)32-14-9-15-37-17-21(16-36(37)7)20-10-12-22(13-11-20)45-18-24(49(42,43)44-8)48-35-25(26(38)39)23-19-50-27(33-23)34-29(41)47-31(4,5)6/h10-13,16-17,19,24H,9,14-15,18H2,1-8H3,(H3-,32,33,34,38,39,40,41,42,43)/p+1/b35-25-
• InChIKey: BLSTXJUEPJPNAT-CKWSZQMZSA-O
• XLogP: 4.74
• TPSA: 213.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 135384870) is (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is COP(=O)(O)C(COc1ccc(-c2cn(CCCNC(=O)OC(C)(C)C)[n+](C)c2)cc1)O/N=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is BLSTXJUEPJPNAT-CKWSZQMZSA-O. The full InChI is InChI=1S/C31H43N6O11PS/c1-30(2,3)46-28(40)32-14-9-15-37-17-21(16-36(37)7)20-10-12-22(13-11-20)45-18-24(49(42,43)44-8)48-35-25(26(38)39)23-19-50-27(33-23)34-29(41)47-31(4,5)6/h10-13,16-17,19,24H,9,14-15,18H2,1-8H3,(H3-,32,33,34,38,39,40,41,42,43)/p+1/b35-25-.

What are the key properties of (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 739.76 g/mol, XLogP of 4.74, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[hydroxy(methoxy)phosphoryl]-2-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]ethoxy]imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 135384870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).