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

C35H38N4O8S — CID 45269686

IUPACtert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H38N4O8S/c1-35(2,3)46-34(42)39-21-19-38(20-22-39)32(40)29(37-33(41)45-24-26-9-5-4-6-10-26)23-25-14-16-28(17-15-25)47-48(43,44)30-13-7-11-27-12-8-18-36-31(27)30/h4-18,29H,19-24H2,1-3H3,(H,37,41)/t29-/m0/s1
InChIKeyLSNRAJMYHOXXNH-LJAQVGFWSA-N
MW674.78 g/mol
LogP4.92
Rot. Bonds9

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

tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 45269686) has the molecular formula C35H38N4O8S and a molecular weight of 674.78 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID45269686
Molecular FormulaC35H38N4O8S
Molecular Weight674.78 g/mol
Exact Mass674.24
IUPAC Nametert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H38N4O8S/c1-35(2,3)46-34(42)39-21-19-38(20-22-39)32(40)29(37-33(41)45-24-26-9-5-4-6-10-26)23-25-14-16-28(17-15-25)47-48(43,44)30-13-7-11-27-12-8-18-36-31(27)30/h4-18,29H,19-24H2,1-3H3,(H,37,41)/t29-/m0/s1
InChIKeyLSNRAJMYHOXXNH-LJAQVGFWSA-N
XLogP4.92
TPSA144.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.78
LogP ≤ 54.92
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-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (CID 45269686) is tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is LSNRAJMYHOXXNH-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38N4O8S/c1-35(2,3)46-34(42)39-21-19-38(20-22-39)32(40)29(37-33(41)45-24-26-9-5-4-6-10-26)23-25-14-16-28(17-15-25)47-48(43,44)30-13-7-11-27-12-8-18-36-31(27)30/h4-18,29H,19-24H2,1-3H3,(H,37,41)/t29-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 674.78 g/mol, XLogP of 4.92, 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-(phenylmethoxycarbonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45269686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).