prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H32BrN5O5S — CID 23979570

About prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979570) has the molecular formula C27H32BrN5O5S and a molecular weight of 618.55 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23979570
• Molecular Formula: C27H32BrN5O5S
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.13
• IUPAC Name: prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C27H32BrN5O5S/c1-4-11-31(15-32-19-10-8-7-9-18(19)29-30-32)25(36)23-27-13-17(28)22(39-27)20(26(37)38-12-5-2)21(27)24(35)33(23)16(6-3)14-34/h4-5,7-10,16-17,20-23,34H,1-2,6,11-15H2,3H3/t16?,17?,20-,21-,22-,23?,27?/m0/s1
• InChIKey: UFSJZXYNVQKWQG-CDFKVHFTSA-N
• XLogP: 2.37
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979570) is prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1S3.

What is the InChIKey of prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is UFSJZXYNVQKWQG-CDFKVHFTSA-N. The full InChI is InChI=1S/C27H32BrN5O5S/c1-4-11-31(15-32-19-10-8-7-9-18(19)29-30-32)25(36)23-27-13-17(28)22(39-27)20(26(37)38-12-5-2)21(27)24(35)33(23)16(6-3)14-34/h4-5,7-10,16-17,20-23,34H,1-2,6,11-15H2,3H3/t16?,17?,20-,21-,22-,23?,27?/m0/s1.

What are the key properties of prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 618.55 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).