tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate

C34H38N4O8S2 — CID 45270519

IUPACtert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C34H38N4O8S2/c1-24-10-16-28(17-11-24)47(41,42)36-29(32(39)37-19-21-38(22-20-37)33(40)45-34(2,3)4)23-25-12-14-27(15-13-25)46-48(43,44)30-9-5-7-26-8-6-18-35-31(26)30/h5-18,29,36H,19-23H2,1-4H3/t29-/m0/s1
InChIKeyAPJJTTDRTDKBGK-LJAQVGFWSA-N
MW694.83 g/mol
LogP4.28
Rot. Bonds9

About tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 45270519) has the molecular formula C34H38N4O8S2 and a molecular weight of 694.83 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID45270519
Molecular FormulaC34H38N4O8S2
Molecular Weight694.83 g/mol
Exact Mass694.21
IUPAC Nametert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C34H38N4O8S2/c1-24-10-16-28(17-11-24)47(41,42)36-29(32(39)37-19-21-38(22-20-37)33(40)45-34(2,3)4)23-25-12-14-27(15-13-25)46-48(43,44)30-9-5-7-26-8-6-18-35-31(26)30/h5-18,29,36H,19-23H2,1-4H3/t29-/m0/s1
InChIKeyAPJJTTDRTDKBGK-LJAQVGFWSA-N
XLogP4.28
TPSA152.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (CID 45270519) is tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is APJJTTDRTDKBGK-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H38N4O8S2/c1-24-10-16-28(17-11-24)47(41,42)36-29(32(39)37-19-21-38(22-20-37)33(40)45-34(2,3)4)23-25-12-14-27(15-13-25)46-48(43,44)30-9-5-7-26-8-6-18-35-31(26)30/h5-18,29,36H,19-23H2,1-4H3/t29-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 694.83 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45270519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).