1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane

C52H78Br3ClN4O8S3 — CID 159192923

About 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane

1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane (PubChem CID 159192923) has the molecular formula C52H78Br3ClN4O8S3 and a molecular weight of 1258.58 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane.

Molecular Properties

• Compound Name: 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane
• PubChem CID: 159192923
• Molecular Formula: C52H78Br3ClN4O8S3
• Molecular Weight: 1258.58 g/mol
• Exact Mass: 1254.22
• IUPAC Name: 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane
• SMILES: BrCCBr.CC(C)(C)OC(=O)N1CCCC[C@@H]1CN.COCCBr.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(C2SCCCS2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN2O5S3.C11H22N2O2.C3H7BrO.C2H4Br2/c1-23-6-3-15-36(41,34-45-16-5-17-46-34)30-11-8-27(30)20-39-21-35(14-4-7-25-18-28(37)10-12-29(25)35)22-44-32-13-9-26(19-31(32)39)33(40)38-47(42,43)24(23)2;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;1-5-3-2-4;3-1-2-4/h3,9-10,12-13,15,18-19,23-24,27,30,34,41H,4-8,11,14,16-17,20-22H2,1-2H3,(H,38,40);9H,4-8,12H2,1-3H3;2-3H2,1H3;1-2H2/b15-3+;;;/t23-,24+,27-,30+,35-,36+;9-;;/m01../s1
• InChIKey: KOHVUUHQLVNQSF-JZGTVJJASA-N
• XLogP: 11.35
• TPSA: 160.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.58
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane?

The IUPAC name of 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane (CID 159192923) is 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane.

What is the SMILES notation for 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane?

The canonical SMILES for 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane is BrCCBr.CC(C)(C)OC(=O)N1CCCC[C@@H]1CN.COCCBr.C[C@@H]1[C@@H](C)C/C=C/[C@](O)(C2SCCCS2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane?

The InChIKey is KOHVUUHQLVNQSF-JZGTVJJASA-N. The full InChI is InChI=1S/C36H45ClN2O5S3.C11H22N2O2.C3H7BrO.C2H4Br2/c1-23-6-3-15-36(41,34-45-16-5-17-46-34)30-11-8-27(30)20-39-21-35(14-4-7-25-18-28(37)10-12-29(25)35)22-44-32-13-9-26(19-31(32)39)33(40)38-47(42,43)24(23)2;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;1-5-3-2-4;3-1-2-4/h3,9-10,12-13,15,18-19,23-24,27,30,34,41H,4-8,11,14,16-17,20-22H2,1-2H3,(H,38,40);9H,4-8,12H2,1-3H3;2-3H2,1H3;1-2H2/b15-3+;;;/t23-,24+,27-,30+,35-,36+;9-;;/m01../s1.

What are the key properties of 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane?

1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane has a molecular weight of 1258.58 g/mol, XLogP of 11.35, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methoxyethane;tert-butyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-(1,3-dithian-2-yl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;1,2-dibromoethane is sourced from PubChem (CID 159192923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).