(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H36BrN3O4S — CID 23841478

IUPAC(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C28H36BrN3O4S/c1-7-12-30(6)25(34)20-21-26(35)32(18(5)15-33)24(28(21)14-19(29)23(20)37-28)27(36)31(13-8-2)22-16(3)10-9-11-17(22)4/h7-11,18-21,23-24,33H,1-2,12-15H2,3-6H3/t18-,19?,20+,21+,23+,24?,28?/m1/s1
InChIKeyWKRYOROPRKZWIK-YEFVZQJVSA-N
MW590.58 g/mol
LogP3.31
Rot. Bonds9

About (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841478) has the molecular formula C28H36BrN3O4S and a molecular weight of 590.58 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23841478
Molecular FormulaC28H36BrN3O4S
Molecular Weight590.58 g/mol
Exact Mass589.16
IUPAC Name(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C28H36BrN3O4S/c1-7-12-30(6)25(34)20-21-26(35)32(18(5)15-33)24(28(21)14-19(29)23(20)37-28)27(36)31(13-8-2)22-16(3)10-9-11-17(22)4/h7-11,18-21,23-24,33H,1-2,12-15H2,3-6H3/t18-,19?,20+,21+,23+,24?,28?/m1/s1
InChIKeyWKRYOROPRKZWIK-YEFVZQJVSA-N
XLogP3.31
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895742
(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841621
(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953655
ethyl (5S,6R,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950777
(5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925656
(5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23839591
(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784012
(5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897713
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812877
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925347
(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754742
(5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869819

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841478) is (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(Br)[C@@H]1S3.
What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WKRYOROPRKZWIK-YEFVZQJVSA-N. The full InChI is InChI=1S/C28H36BrN3O4S/c1-7-12-30(6)25(34)20-21-26(35)32(18(5)15-33)24(28(21)14-19(29)23(20)37-28)27(36)31(13-8-2)22-16(3)10-9-11-17(22)4/h7-11,18-21,23-24,33H,1-2,12-15H2,3-6H3/t18-,19?,20+,21+,23+,24?,28?/m1/s1.
What are the key properties of (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 590.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).