but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H36N2O5S — CID 23979496

About but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979496) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23979496
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@H]1S3
• InChI: InChI=1S/C31H36N2O5S/c1-4-7-17-38-30(37)25-24-14-15-31(39-24)26(25)28(35)33(22(6-3)19-34)27(31)29(36)32(16-5-2)23-13-12-20-10-8-9-11-21(20)18-23/h4-5,8-13,18,22,24-27,34H,1-2,6-7,14-17,19H2,3H3/t22?,24-,25+,26+,27?,31?/m1/s1
• InChIKey: DITCUGLWOYEVSM-UKNNREQMSA-N
• XLogP: 4.34
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.34
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 but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979496) is but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@H]1S3.

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

The InChIKey is DITCUGLWOYEVSM-UKNNREQMSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-4-7-17-38-30(37)25-24-14-15-31(39-24)26(25)28(35)33(22(6-3)19-34)27(31)29(36)32(16-5-2)23-13-12-20-10-8-9-11-21(20)18-23/h4-5,8-13,18,22,24-27,34H,1-2,6-7,14-17,19H2,3H3/t22?,24-,25+,26+,27?,31?/m1/s1.

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

but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).