(5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H30BrN3O4S — CID 23925914

IUPAC(5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC12CC3Br
InChIInChI=1S/C23H30BrN3O4S/c1-3-4-10-26-21(30)19-23-11-14(24)18(32-23)16(20(29)25-2)17(23)22(31)27(19)15(12-28)13-8-6-5-7-9-13/h5-9,14-19,28H,3-4,10-12H2,1-2H3,(H,25,29)(H,26,30)/t14?,15-,16-,17+,18-,19?,23?/m1/s1
InChIKeySZEFTZRISAEFTM-LXVWDUNQSA-N
MW524.48 g/mol
LogP1.85
Rot. Bonds8

About (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925914) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23925914
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name(5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC12CC3Br
InChIInChI=1S/C23H30BrN3O4S/c1-3-4-10-26-21(30)19-23-11-14(24)18(32-23)16(20(29)25-2)17(23)22(31)27(19)15(12-28)13-8-6-5-7-9-13/h5-9,14-19,28H,3-4,10-12H2,1-2H3,(H,25,29)(H,26,30)/t14?,15-,16-,17+,18-,19?,23?/m1/s1
InChIKeySZEFTZRISAEFTM-LXVWDUNQSA-N
XLogP1.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 51.85
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

(5S,6S,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953747
(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,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953758
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925764
(5S,6R,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925771
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897852
(5S,6R,7R)-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981464
(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897838
ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838771
(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,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813107
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-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 23925914) is (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC12CC3Br.
What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is SZEFTZRISAEFTM-LXVWDUNQSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-3-4-10-26-21(30)19-23-11-14(24)18(32-23)16(20(29)25-2)17(23)22(31)27(19)15(12-28)13-8-6-5-7-9-13/h5-9,14-19,28H,3-4,10-12H2,1-2H3,(H,25,29)(H,26,30)/t14?,15-,16-,17+,18-,19?,23?/m1/s1.
What are the key properties of (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 524.48 g/mol, XLogP of 1.85, 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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).