(5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C27H33BrN2O5S — CID 23979697

About (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23979697) has the molecular formula C27H33BrN2O5S and a molecular weight of 577.54 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23979697
• Molecular Formula: C27H33BrN2O5S
• Molecular Weight: 577.54 g/mol
• Exact Mass: 576.13
• IUPAC Name: (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C1CCCCC1
• InChI: InChI=1S/C27H33BrN2O5S/c1-2-13-29(17-11-7-4-8-12-17)25(33)23-27-14-18(28)22(36-27)20(26(34)35)21(27)24(32)30(23)19(15-31)16-9-5-3-6-10-16/h2-3,5-6,9-10,17-23,31H,1,4,7-8,11-15H2,(H,34,35)/t18?,19-,20-,21+,22-,23?,27?/m1/s1
• InChIKey: QBQIIFNIQYRLEB-YJBNUIMZSA-N
• XLogP: 3.62
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	3.62
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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23979697) is (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C1CCCCC1.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is QBQIIFNIQYRLEB-YJBNUIMZSA-N. The full InChI is InChI=1S/C27H33BrN2O5S/c1-2-13-29(17-11-7-4-8-12-17)25(33)23-27-14-18(28)22(36-27)20(26(34)35)21(27)24(32)30(23)19(15-31)16-9-5-3-6-10-16/h2-3,5-6,9-10,17-23,31H,1,4,7-8,11-15H2,(H,34,35)/t18?,19-,20-,21+,22-,23?,27?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 577.54 g/mol, XLogP of 3.62, 8 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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23979697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).