2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide

C43H60BrN3O11S6 — CID 159824843

IUPAC2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide
SMILESBr.COC(=O)[C@@H]1CC(=O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1CC2(CN1)SCCCS2.COC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCCS2.SCCCS
InChIInChI=1S/C17H21NO4S2.C14H15NO5.C9H15NO2S2.C3H8S2.BrH/c1-21-15(19)14-10-17(23-8-5-9-24-17)12-18(14)16(20)22-11-13-6-3-2-4-7-13;1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10;1-12-8(11)7-5-9(6-10-7)13-3-2-4-14-9;4-2-1-3-5;/h2-4,6-7,14H,5,8-12H2,1H3;2-6,12H,7-9H2,1H3;7,10H,2-6H2,1H3;4-5H,1-3H2;1H/t14-;12-;7-;;/m000../s1
InChIKeyHNAVQNOIQPLGIL-IZOANGOJSA-N
MW1067.27 g/mol
LogP7.18
Rot. Bonds9

About 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide

2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide (PubChem CID 159824843) has the molecular formula C43H60BrN3O11S6 and a molecular weight of 1067.27 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide
PubChem CID159824843
Molecular FormulaC43H60BrN3O11S6
Molecular Weight1067.27 g/mol
Exact Mass1065.17
IUPAC Name2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide
SMILESBr.COC(=O)[C@@H]1CC(=O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1CC2(CN1)SCCCS2.COC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCCS2.SCCCS
InChIInChI=1S/C17H21NO4S2.C14H15NO5.C9H15NO2S2.C3H8S2.BrH/c1-21-15(19)14-10-17(23-8-5-9-24-17)12-18(14)16(20)22-11-13-6-3-2-4-7-13;1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10;1-12-8(11)7-5-9(6-10-7)13-3-2-4-14-9;4-2-1-3-5;/h2-4,6-7,14H,5,8-12H2,1H3;2-6,12H,7-9H2,1H3;7,10H,2-6H2,1H3;4-5H,1-3H2;1H/t14-;12-;7-;;/m000../s1
InChIKeyHNAVQNOIQPLGIL-IZOANGOJSA-N
XLogP7.18
TPSA167.08 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.27
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13373614
[2-[(8S)-8-methoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 14103105
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate
CID 123271038
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide?
The IUPAC name of 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide (CID 159824843) is 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide?
The canonical SMILES for 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide is Br.COC(=O)[C@@H]1CC(=O)CN1C(=O)OCc1ccccc1.COC(=O)[C@@H]1CC2(CN1)SCCCS2.COC(=O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCCS2.SCCCS.
What is the InChIKey of 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide?
The InChIKey is HNAVQNOIQPLGIL-IZOANGOJSA-N. The full InChI is InChI=1S/C17H21NO4S2.C14H15NO5.C9H15NO2S2.C3H8S2.BrH/c1-21-15(19)14-10-17(23-8-5-9-24-17)12-18(14)16(20)22-11-13-6-3-2-4-7-13;1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10;1-12-8(11)7-5-9(6-10-7)13-3-2-4-14-9;4-2-1-3-5;/h2-4,6-7,14H,5,8-12H2,1H3;2-6,12H,7-9H2,1H3;7,10H,2-6H2,1H3;4-5H,1-3H2;1H/t14-;12-;7-;;/m000../s1.
What are the key properties of 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide?
2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide has a molecular weight of 1067.27 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide is sourced from PubChem (CID 159824843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).