tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate

C26H34N2O7S — CID 135029766

IUPACtert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC[C@]2(O)c3ccccc3N(C(=O)OC(C)(C)C)C23C[C@@H](O)[C@@H](O)C3)cc1
InChIInChI=1S/C26H34N2O7S/c1-17-9-11-18(12-10-17)36(33,34)27-14-13-26(32)19-7-5-6-8-20(19)28(23(31)35-24(2,3)4)25(26)15-21(29)22(30)16-25/h5-12,21-22,27,29-30,32H,13-16H2,1-4H3/t21-,22+,25?,26-/m0/s1
InChIKeyGWLXTTZAGKBQND-ZILGMKCBSA-N
MW518.63 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate

tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate (PubChem CID 135029766) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate
PubChem CID135029766
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Nametert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC[C@]2(O)c3ccccc3N(C(=O)OC(C)(C)C)C23C[C@@H](O)[C@@H](O)C3)cc1
InChIInChI=1S/C26H34N2O7S/c1-17-9-11-18(12-10-17)36(33,34)27-14-13-26(32)19-7-5-6-8-20(19)28(23(31)35-24(2,3)4)25(26)15-21(29)22(30)16-25/h5-12,21-22,27,29-30,32H,13-16H2,1-4H3/t21-,22+,25?,26-/m0/s1
InChIKeyGWLXTTZAGKBQND-ZILGMKCBSA-N
XLogP2.56
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate
CID 135011757
tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
CID 102392777
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
tert-butyl 7-[[4-[3-[(4-methylphenyl)sulfonylamino]propylidene]cyclohexyl]oxymethyl]-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170605775
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
CID 19705505
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate
CID 11281702
tert-butyl (3aS,4S,6aR)-5-methylidene-4-[(4-methylphenyl)sulfonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11069233
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate (CID 135029766) is tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate is Cc1ccc(S(=O)(=O)NCC[C@]2(O)c3ccccc3N(C(=O)OC(C)(C)C)C23C[C@@H](O)[C@@H](O)C3)cc1.
What is the InChIKey of tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate?
The InChIKey is GWLXTTZAGKBQND-ZILGMKCBSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-17-9-11-18(12-10-17)36(33,34)27-14-13-26(32)19-7-5-6-8-20(19)28(23(31)35-24(2,3)4)25(26)15-21(29)22(30)16-25/h5-12,21-22,27,29-30,32H,13-16H2,1-4H3/t21-,22+,25?,26-/m0/s1.
What are the key properties of tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate?
tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate is sourced from PubChem (CID 135029766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).