pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H38N2O5S — CID 23951525

About pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951525) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951525
• Molecular Formula: C29H38N2O5S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.25
• IUPAC Name: pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)Cc2ccccc2)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C29H38N2O5S/c1-5-7-11-15-36-28(35)23-22-16-19(3)29(37-22)24(23)26(33)31(20(4)18-32)25(29)27(34)30(14-6-2)17-21-12-9-8-10-13-21/h5-6,8-10,12-13,19-20,22-25,32H,1-2,7,11,14-18H2,3-4H3/t19?,20-,22+,23-,24+,25?,29?/m1/s1
• InChIKey: PREDTIBVUBUQKU-FHQSQZLQSA-N
• XLogP: 3.43
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951525) is pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)Cc2ccccc2)N([C@H](C)CO)C(=O)[C@H]13.

What is the InChIKey of pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PREDTIBVUBUQKU-FHQSQZLQSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-5-7-11-15-36-28(35)23-22-16-19(3)29(37-22)24(23)26(33)31(20(4)18-32)25(29)27(34)30(14-6-2)17-21-12-9-8-10-13-21/h5-6,8-10,12-13,19-20,22-25,32H,1-2,7,11,14-18H2,3-4H3/t19?,20-,22+,23-,24+,25?,29?/m1/s1.

What are the key properties of pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 526.70 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).