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

C23H36N2O5S — CID 25076434

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

(5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25076434) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 25076434
• Molecular Formula: C23H36N2O5S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.23
• IUPAC Name: (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3)C(C)CCC
• InChI: InChI=1S/C23H36N2O5S/c1-4-9-15(3)24(12-5-2)21(28)19-23-11-10-16(31-23)17(22(29)30)18(23)20(27)25(19)13-7-6-8-14-26/h5,15-19,26H,2,4,6-14H2,1,3H3,(H,29,30)/t15?,16-,17+,18+,19?,23?/m1/s1
• InChIKey: XPULCMPPVMGYSZ-AQMCUDQOSA-N
• XLogP: 2.53
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25076434) is (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

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

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

The InChIKey is XPULCMPPVMGYSZ-AQMCUDQOSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-4-9-15(3)24(12-5-2)21(28)19-23-11-10-16(31-23)17(22(29)30)18(23)20(27)25(19)13-7-6-8-14-26/h5,15-19,26H,2,4,6-14H2,1,3H3,(H,29,30)/t15?,16-,17+,18+,19?,23?/m1/s1.

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

(5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 452.62 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25076434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).