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

C28H34N4O8S2 — CID 45268843

IUPACtert-butyl 4-[(2S)-2-(methanesulfonamido)-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)NS(C)(=O)=O)CC1
InChIInChI=1S/C28H34N4O8S2/c1-28(2,3)39-27(34)32-17-15-31(16-18-32)26(33)23(30-41(4,35)36)19-20-10-12-22(13-11-20)40-42(37,38)24-9-5-7-21-8-6-14-29-25(21)24/h5-14,23,30H,15-19H2,1-4H3/t23-/m0/s1
InChIKeySCYCLSILKDGDOQ-QHCPKHFHSA-N
MW618.73 g/mol
LogP2.54
Rot. Bonds8

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

tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 45268843) has the molecular formula C28H34N4O8S2 and a molecular weight of 618.73 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID45268843
Molecular FormulaC28H34N4O8S2
Molecular Weight618.73 g/mol
Exact Mass618.18
IUPAC Nametert-butyl 4-[(2S)-2-(methanesulfonamido)-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)NS(C)(=O)=O)CC1
InChIInChI=1S/C28H34N4O8S2/c1-28(2,3)39-27(34)32-17-15-31(16-18-32)26(33)23(30-41(4,35)36)19-20-10-12-22(13-11-20)40-42(37,38)24-9-5-7-21-8-6-14-29-25(21)24/h5-14,23,30H,15-19H2,1-4H3/t23-/m0/s1
InChIKeySCYCLSILKDGDOQ-QHCPKHFHSA-N
XLogP2.54
TPSA152.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 52.54
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-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (CID 45268843) is tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(methanesulfonamido)-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)NS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is SCYCLSILKDGDOQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N4O8S2/c1-28(2,3)39-27(34)32-17-15-31(16-18-32)26(33)23(30-41(4,35)36)19-20-10-12-22(13-11-20)40-42(37,38)24-9-5-7-21-8-6-14-29-25(21)24/h5-14,23,30H,15-19H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 2.54, 8 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-(methanesulfonamido)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45268843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).