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

C25H39N3O6S — CID 25088667

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

(5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25088667) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 25088667
• Molecular Formula: C25H39N3O6S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.26
• IUPAC Name: (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3
• InChI: InChI=1S/C25H39N3O6S/c1-2-9-27(12-11-26-13-16-34-17-14-26)23(31)21-25-8-7-18(35-25)19(24(32)33)20(25)22(30)28(21)10-5-3-4-6-15-29/h2,18-21,29H,1,3-17H2,(H,32,33)/t18-,19+,20-,21?,25?/m0/s1
• InChIKey: WALSKEBKHUFUIX-CJEQOKKKSA-N
• XLogP: 1.06
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25088667) is (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCN1CCOCC1)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3.

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

The InChIKey is WALSKEBKHUFUIX-CJEQOKKKSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-2-9-27(12-11-26-13-16-34-17-14-26)23(31)21-25-8-7-18(35-25)19(24(32)33)20(25)22(30)28(21)10-5-3-4-6-15-29/h2,18-21,29H,1,3-17H2,(H,32,33)/t18-,19+,20-,21?,25?/m0/s1.

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

(5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 509.67 g/mol, XLogP of 1.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25088667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).