(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H27BrClN3O4S — CID 23897777

IUPAC(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H27BrClN3O4S/c1-2-17(13-32)31-22(24(34)30-16-10-8-14(28)9-11-16)26-12-18(27)21(36-26)19(20(26)25(31)35)23(33)29-15-6-4-3-5-7-15/h3-11,17-22,32H,2,12-13H2,1H3,(H,29,33)(H,30,34)/t17?,18?,19-,20-,21-,22?,26?/m0/s1
InChIKeyXWHGWJDXBBOWCI-DJJIVDCKSA-N
MW592.94 g/mol
LogP4.15
Rot. Bonds7

About (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897777) has the molecular formula C26H27BrClN3O4S and a molecular weight of 592.94 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23897777
Molecular FormulaC26H27BrClN3O4S
Molecular Weight592.94 g/mol
Exact Mass591.06
IUPAC Name(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H27BrClN3O4S/c1-2-17(13-32)31-22(24(34)30-16-10-8-14(28)9-11-16)26-12-18(27)21(36-26)19(20(26)25(31)35)23(33)29-15-6-4-3-5-7-15/h3-11,17-22,32H,2,12-13H2,1H3,(H,29,33)(H,30,34)/t17?,18?,19-,20-,21-,22?,26?/m0/s1
InChIKeyXWHGWJDXBBOWCI-DJJIVDCKSA-N
XLogP4.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.94
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812957
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925682
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812850
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981534
(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897922
(5S,6R,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-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 23812866
(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)-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-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812872
(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869890
(5S,6S,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812998
(5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897703

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897777) is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-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-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is XWHGWJDXBBOWCI-DJJIVDCKSA-N. The full InChI is InChI=1S/C26H27BrClN3O4S/c1-2-17(13-32)31-22(24(34)30-16-10-8-14(28)9-11-16)26-12-18(27)21(36-26)19(20(26)25(31)35)23(33)29-15-6-4-3-5-7-15/h3-11,17-22,32H,2,12-13H2,1H3,(H,29,33)(H,30,34)/t17?,18?,19-,20-,21-,22?,26?/m0/s1.
What are the key properties of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 592.94 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).