(5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C24H30N2O5S — CID 23951432

About (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23951432) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23951432
• Molecular Formula: C24H30N2O5S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.19
• IUPAC Name: (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3
• InChI: InChI=1S/C24H30N2O5S/c1-3-12-25(13-15-8-6-5-7-9-15)22(29)20-24-11-10-17(32-24)18(23(30)31)19(24)21(28)26(20)16(4-2)14-27/h3,5-9,16-20,27H,1,4,10-14H2,2H3,(H,30,31)/t16?,17-,18+,19+,20?,24?/m1/s1
• InChIKey: VEDXMXJIKSKUQM-NPWJMYHFSA-N
• XLogP: 2.15
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23951432) is (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-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,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(Cc1ccccc1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3.

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

The InChIKey is VEDXMXJIKSKUQM-NPWJMYHFSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-3-12-25(13-15-8-6-5-7-9-15)22(29)20-24-11-10-17(32-24)18(23(30)31)19(24)21(28)26(20)16(4-2)14-27/h3,5-9,16-20,27H,1,4,10-14H2,2H3,(H,30,31)/t16?,17-,18+,19+,20?,24?/m1/s1.

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

(5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 458.58 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23951432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).