(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H32BrN3O4S — CID 23925861

IUPAC(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2C)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C24H32BrN3O4S/c1-13-8-7-9-14(2)18(13)27-22(31)20-24-12-15(25)19(33-24)16(21(30)26-3)17(24)23(32)28(20)10-5-4-6-11-29/h7-9,15-17,19-20,29H,4-6,10-12H2,1-3H3,(H,26,30)(H,27,31)/t15?,16-,17+,19-,20?,24?/m1/s1
InChIKeyLCPRNLIFPSWWQJ-JKVHNBDESA-N
MW538.51 g/mol
LogP2.62
Rot. Bonds8

About (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925861) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23925861
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2C)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C24H32BrN3O4S/c1-13-8-7-9-14(2)18(13)27-22(31)20-24-12-15(25)19(33-24)16(21(30)26-3)17(24)23(32)28(20)10-5-4-6-11-29/h7-9,15-17,19-20,29H,4-6,10-12H2,1-3H3,(H,26,30)(H,27,31)/t15?,16-,17+,19-,20?,24?/m1/s1
InChIKeyLCPRNLIFPSWWQJ-JKVHNBDESA-N
XLogP2.62
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751969
(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754775
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897658
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953733
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812913
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812920
(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813090
(5S,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869773
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925646
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925805
(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813070
(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812257

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925861) is (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2C)N(CCCCCO)C(=O)[C@H]13.
What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is LCPRNLIFPSWWQJ-JKVHNBDESA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-13-8-7-9-14(2)18(13)27-22(31)20-24-12-15(25)19(33-24)16(21(30)26-3)17(24)23(32)28(20)10-5-4-6-11-29/h7-9,15-17,19-20,29H,4-6,10-12H2,1-3H3,(H,26,30)(H,27,31)/t15?,16-,17+,19-,20?,24?/m1/s1.
What are the key properties of (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 538.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).