(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C26H41N3O6S — CID 23895814

About (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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 23895814) has the molecular formula C26H41N3O6S and a molecular weight of 523.70 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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: 23895814
• Molecular Formula: C26H41N3O6S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.27
• IUPAC Name: (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C26H41N3O6S/c1-5-7-28(9-8-27-10-12-35-13-11-27)24(32)22-26-17(4)14-19(36-26)20(25(33)34)21(26)23(31)29(22)18(15-30)16(3)6-2/h5,16-22,30H,1,6-15H2,2-4H3,(H,33,34)/t16-,17?,18-,19+,20-,21-,22?,26?/m0/s1
• InChIKey: PVADYFDVEFIBDI-WXBWYEMVSA-N
• XLogP: 1.16
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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 23895814) is (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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 PVADYFDVEFIBDI-WXBWYEMVSA-N. The full InChI is InChI=1S/C26H41N3O6S/c1-5-7-28(9-8-27-10-12-35-13-11-27)24(32)22-26-17(4)14-19(36-26)20(25(33)34)21(26)23(31)29(22)18(15-30)16(3)6-2/h5,16-22,30H,1,6-15H2,2-4H3,(H,33,34)/t16-,17?,18-,19+,20-,21-,22?,26?/m0/s1.

What are the key properties of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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 523.70 g/mol, XLogP of 1.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-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 23895814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).