(5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C23H26BrClN2O5S — CID 23895742

About (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23895742) has the molecular formula C23H26BrClN2O5S and a molecular weight of 557.89 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23895742
• Molecular Formula: C23H26BrClN2O5S
• Molecular Weight: 557.89 g/mol
• Exact Mass: 556.04
• IUPAC Name: (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)c1c(C)cccc1Cl
• InChI: InChI=1S/C23H26BrClN2O5S/c1-4-8-26(17-11(2)6-5-7-14(17)25)21(30)19-23-9-13(24)18(33-23)15(22(31)32)16(23)20(29)27(19)12(3)10-28/h4-7,12-13,15-16,18-19,28H,1,8-10H2,2-3H3,(H,31,32)/t12-,13?,15-,16+,18-,19?,23?/m1/s1
• InChIKey: OQDUAHNPAOPNBV-YTZWVDDDSA-N
• XLogP: 3.10
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23895742) is (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)c1c(C)cccc1Cl.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is OQDUAHNPAOPNBV-YTZWVDDDSA-N. The full InChI is InChI=1S/C23H26BrClN2O5S/c1-4-8-26(17-11(2)6-5-7-14(17)25)21(30)19-23-9-13(24)18(33-23)15(22(31)32)16(23)20(29)27(19)12(3)10-28/h4-7,12-13,15-16,18-19,28H,1,8-10H2,2-3H3,(H,31,32)/t12-,13?,15-,16+,18-,19?,23?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 557.89 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23895742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).