(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

C27H29BrClN3O4S — CID 23981534

IUPAC(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
SMILESCCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C27H29BrClN3O4S/c1-2-16(14-33)32-23(25(35)31-19-11-7-6-10-18(19)29)27-12-17(28)22(37-27)20(21(27)26(32)36)24(34)30-13-15-8-4-3-5-9-15/h3-11,16-17,20-23,33H,2,12-14H2,1H3,(H,30,34)(H,31,35)/t16?,17?,20-,21-,22-,23?,27?/m0/s1
InChIKeyYNUMWDGFKMMIRJ-CDFKVHFTSA-N
MW606.97 g/mol
LogP3.83
Rot. Bonds8

About (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

(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 (PubChem CID 23981534) has the molecular formula C27H29BrClN3O4S and a molecular weight of 606.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23981534
Molecular FormulaC27H29BrClN3O4S
Molecular Weight606.97 g/mol
Exact Mass605.08
IUPAC Name(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
SMILESCCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C27H29BrClN3O4S/c1-2-16(14-33)32-23(25(35)31-19-11-7-6-10-18(19)29)27-12-17(28)22(37-27)20(21(27)26(32)36)24(34)30-13-15-8-4-3-5-9-15/h3-11,16-17,20-23,33H,2,12-14H2,1H3,(H,30,34)(H,31,35)/t16?,17?,20-,21-,22-,23?,27?/m0/s1
InChIKeyYNUMWDGFKMMIRJ-CDFKVHFTSA-N
XLogP3.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.97
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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-[(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
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981607
(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783931
ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867015
(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754753
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812983
(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897821
(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812968
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)Nc1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is YNUMWDGFKMMIRJ-CDFKVHFTSA-N. The full InChI is InChI=1S/C27H29BrClN3O4S/c1-2-16(14-33)32-23(25(35)31-19-11-7-6-10-18(19)29)27-12-17(28)22(37-27)20(21(27)26(32)36)24(34)30-13-15-8-4-3-5-9-15/h3-11,16-17,20-23,33H,2,12-14H2,1H3,(H,30,34)(H,31,35)/t16?,17?,20-,21-,22-,23?,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 606.97 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23981534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).