methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C31H32N2O7S — CID 56989219

IUPACmethyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O
InChIInChI=1S/C31H32N2O7S/c1-6-40-29-26(27(34)28(29)35)32-24-9-7-8-23(17-24)22-12-10-21(11-13-22)16-25(31(36)39-5)33-41(37,38)30-19(3)14-18(2)15-20(30)4/h7-15,17,25,32-33H,6,16H2,1-5H3/t25-/m0/s1
InChIKeyARRDGSOOAZKOIE-VWLOTQADSA-N
MW576.67 g/mol
LogP4.08
Rot. Bonds11

About methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 56989219) has the molecular formula C31H32N2O7S and a molecular weight of 576.67 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID56989219
Molecular FormulaC31H32N2O7S
Molecular Weight576.67 g/mol
Exact Mass576.19
IUPAC Namemethyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O
InChIInChI=1S/C31H32N2O7S/c1-6-40-29-26(27(34)28(29)35)32-24-9-7-8-23(17-24)22-12-10-21(11-13-22)16-25(31(36)39-5)33-41(37,38)30-19(3)14-18(2)15-20(30)4/h7-15,17,25,32-33H,6,16H2,1-5H3/t25-/m0/s1
InChIKeyARRDGSOOAZKOIE-VWLOTQADSA-N
XLogP4.08
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 56989219) is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is CCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O.
What is the InChIKey of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is ARRDGSOOAZKOIE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N2O7S/c1-6-40-29-26(27(34)28(29)35)32-24-9-7-8-23(17-24)22-12-10-21(11-13-22)16-25(31(36)39-5)33-41(37,38)30-19(3)14-18(2)15-20(30)4/h7-15,17,25,32-33H,6,16H2,1-5H3/t25-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 576.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 56989219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).