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

C24H38N2O5S — CID 23867447

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

(5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23867447) has the molecular formula C24H38N2O5S and a molecular weight of 466.64 g/mol. Its IUPAC name is (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23867447
• Molecular Formula: C24H38N2O5S
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.25
• IUPAC Name: (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(CCCC)C(=O)C1N(C(CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)O)[C@]3(C)CCC12S3
• InChI: InChI=1S/C24H38N2O5S/c1-6-8-12-25(11-7-2)21(29)19-24-10-9-23(5,32-24)18(22(30)31)17(24)20(28)26(19)16(14-27)13-15(3)4/h7,15-19,27H,2,6,8-14H2,1,3-5H3,(H,30,31)/t16?,17-,18+,19?,23-,24?/m0/s1
• InChIKey: ZLGQTANKVYIFHO-HQVNZRKPSA-N
• XLogP: 2.77
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	2.77
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,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23867447) is (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

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

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

The InChIKey is ZLGQTANKVYIFHO-HQVNZRKPSA-N. The full InChI is InChI=1S/C24H38N2O5S/c1-6-8-12-25(11-7-2)21(29)19-24-10-9-23(5,32-24)18(22(30)31)17(24)20(28)26(19)16(14-27)13-15(3)4/h7,15-19,27H,2,6,8-14H2,1,3-5H3,(H,30,31)/t16?,17-,18+,19?,23-,24?/m0/s1.

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

(5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 466.64 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23867447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).