(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

C28H31BrClN3O4S — CID 23953733

IUPAC(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
SMILESCc1cccc(Cl)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
InChIInChI=1S/C28H31BrClN3O4S/c1-16-8-7-11-19(30)22(16)32-26(36)24-28-14-18(29)23(38-28)20(21(28)27(37)33(24)12-5-6-13-34)25(35)31-15-17-9-3-2-4-10-17/h2-4,7-11,18,20-21,23-24,34H,5-6,12-15H2,1H3,(H,31,35)(H,32,36)/t18?,20-,21+,23-,24?,28?/m1/s1
InChIKeyDSPABOPRDLWOLT-TWPOQBFYSA-N
MW621.00 g/mol
LogP4.14
Rot. Bonds9

About (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

(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 (PubChem CID 23953733) has the molecular formula C28H31BrClN3O4S and a molecular weight of 621.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23953733
Molecular FormulaC28H31BrClN3O4S
Molecular Weight621.00 g/mol
Exact Mass619.09
IUPAC Name(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
SMILESCc1cccc(Cl)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
InChIInChI=1S/C28H31BrClN3O4S/c1-16-8-7-11-19(30)22(16)32-26(36)24-28-14-18(29)23(38-28)20(21(28)27(37)33(24)12-5-6-13-34)25(35)31-15-17-9-3-2-4-10-17/h2-4,7-11,18,20-21,23-24,34H,5-6,12-15H2,1H3,(H,31,35)(H,32,36)/t18?,20-,21+,23-,24?,28?/m1/s1
InChIKeyDSPABOPRDLWOLT-TWPOQBFYSA-N
XLogP4.14
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.00
LogP ≤ 54.14
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'}

Analyze (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 with MolForge

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Related Compounds

(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
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,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754674
(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
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925884
(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869763
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953590
(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953896
(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)-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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(Cl)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br.
What is the InChIKey of (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?
The InChIKey is DSPABOPRDLWOLT-TWPOQBFYSA-N. The full InChI is InChI=1S/C28H31BrClN3O4S/c1-16-8-7-11-19(30)22(16)32-26(36)24-28-14-18(29)23(38-28)20(21(28)27(37)33(24)12-5-6-13-34)25(35)31-15-17-9-3-2-4-10-17/h2-4,7-11,18,20-21,23-24,34H,5-6,12-15H2,1H3,(H,31,35)(H,32,36)/t18?,20-,21+,23-,24?,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.00 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23953733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).