methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate

C36H46N4O13S2 — CID 139887069

IUPACmethyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(OCCCOc1cc(C)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)c2ccc(C(=O)OC)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H46N4O13S2/c1-24-21-27(49-19-12-20-50-40(34(43)52-36(5,6)7)32(37)38-33(42)51-35(2,3)4)23-28(22-24)53-55(46,47)30-14-11-10-13-29(30)54(44,45)39(8)26-17-15-25(16-18-26)31(41)48-9/h10-11,13-18,21-23H,12,19-20H2,1-9H3,(H2,37,38,42)
InChIKeyXNYFSZYDTVHGPA-UHFFFAOYSA-N
MW806.91 g/mol
LogP5.77
Rot. Bonds13

About methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate

methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate (PubChem CID 139887069) has the molecular formula C36H46N4O13S2 and a molecular weight of 806.91 g/mol. Its IUPAC name is methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate
PubChem CID139887069
Molecular FormulaC36H46N4O13S2
Molecular Weight806.91 g/mol
Exact Mass806.25
IUPAC Namemethyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(OCCCOc1cc(C)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)c2ccc(C(=O)OC)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H46N4O13S2/c1-24-21-27(49-19-12-20-50-40(34(43)52-36(5,6)7)32(37)38-33(42)51-35(2,3)4)23-28(22-24)53-55(46,47)30-14-11-10-13-29(30)54(44,45)39(8)26-17-15-25(16-18-26)31(41)48-9/h10-11,13-18,21-23H,12,19-20H2,1-9H3,(H2,37,38,42)
InChIKeyXNYFSZYDTVHGPA-UHFFFAOYSA-N
XLogP5.77
TPSA217.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate (CID 139887069) is methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate is [H]/N=C(\NC(=O)OC(C)(C)C)N(OCCCOc1cc(C)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(C)c2ccc(C(=O)OC)cc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate?
The InChIKey is XNYFSZYDTVHGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O13S2/c1-24-21-27(49-19-12-20-50-40(34(43)52-36(5,6)7)32(37)38-33(42)51-35(2,3)4)23-28(22-24)53-55(46,47)30-14-11-10-13-29(30)54(44,45)39(8)26-17-15-25(16-18-26)31(41)48-9/h10-11,13-18,21-23H,12,19-20H2,1-9H3,(H2,37,38,42).
What are the key properties of methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate?
methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate has a molecular weight of 806.91 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-[3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]oxypropoxy]phenoxy]sulfonylphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 139887069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).