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

C23H36BrN3O4S — CID 23783932

IUPAC(5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC2CCCCC2)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
InChIInChI=1S/C23H36BrN3O4S/c1-12(2)9-14(11-28)27-19(21(30)26-13-7-5-4-6-8-13)23-10-15(24)18(32-23)16(20(29)25-3)17(23)22(27)31/h12-19,28H,4-11H2,1-3H3,(H,25,29)(H,26,30)/t14-,15?,16-,17+,18-,19?,23?/m1/s1
InChIKeyPCBRXNBZGDNZGD-BGSCWSIASA-N
MW530.53 g/mol
LogP2.05
Rot. Bonds7

About (5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783932) has the molecular formula C23H36BrN3O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23783932
Molecular FormulaC23H36BrN3O4S
Molecular Weight530.53 g/mol
Exact Mass529.16
IUPAC Name(5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC2CCCCC2)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
InChIInChI=1S/C23H36BrN3O4S/c1-12(2)9-14(11-28)27-19(21(30)26-13-7-5-4-6-8-13)23-10-15(24)18(32-23)16(20(29)25-3)17(23)22(27)31/h12-19,28H,4-11H2,1-3H3,(H,25,29)(H,26,30)/t14-,15?,16-,17+,18-,19?,23?/m1/s1
InChIKeyPCBRXNBZGDNZGD-BGSCWSIASA-N
XLogP2.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783932) is (5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC2CCCCC2)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.
What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is PCBRXNBZGDNZGD-BGSCWSIASA-N. The full InChI is InChI=1S/C23H36BrN3O4S/c1-12(2)9-14(11-28)27-19(21(30)26-13-7-5-4-6-8-13)23-10-15(24)18(32-23)16(20(29)25-3)17(23)22(27)31/h12-19,28H,4-11H2,1-3H3,(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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 530.53 g/mol, XLogP of 2.05, 7 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-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).