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

C30H40N2O5S — CID 23979383

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

prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979383) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23979383
• Molecular Formula: C30H40N2O5S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.27
• IUPAC Name: prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C30H40N2O5S/c1-6-16-31(18-21-12-10-9-11-13-21)27(35)25-30-15-14-29(5,38-30)24(28(36)37-17-7-2)23(30)26(34)32(25)22(19-33)20(4)8-3/h6-7,9-13,20,22-25,33H,1-2,8,14-19H2,3-5H3/t20-,22-,23-,24-,25?,29+,30?/m0/s1
• InChIKey: CMUJYCGQNWNEBV-LCUXXIJGSA-N
• XLogP: 3.82
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979383) is prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(C)S3.

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

The InChIKey is CMUJYCGQNWNEBV-LCUXXIJGSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-6-16-31(18-21-12-10-9-11-13-21)27(35)25-30-15-14-29(5,38-30)24(28(36)37-17-7-2)23(30)26(34)32(25)22(19-33)20(4)8-3/h6-7,9-13,20,22-25,33H,1-2,8,14-19H2,3-5H3/t20-,22-,23-,24-,25?,29+,30?/m0/s1.

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

prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).