ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H35BrN2O5S — CID 23950708

About ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950708) has the molecular formula C30H35BrN2O5S and a molecular weight of 615.59 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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: ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950708
• Molecular Formula: C30H35BrN2O5S
• Molecular Weight: 615.59 g/mol
• Exact Mass: 614.15
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H35BrN2O5S/c1-3-14-32(21-13-12-19-10-6-7-11-20(19)17-21)28(36)26-30-18-22(31)25(39-30)23(29(37)38-4-2)24(30)27(35)33(26)15-8-5-9-16-34/h3,6-7,10-13,17,22-26,34H,1,4-5,8-9,14-16,18H2,2H3/t22?,23-,24+,25-,26?,30?/m1/s1
• InChIKey: NCMAXAMTOUWBCG-KKDZCOMBSA-N
• XLogP: 4.55
• 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	615.59
LogP ≤ 5	4.55
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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 ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950708) is ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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 ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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 ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3SC12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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 NCMAXAMTOUWBCG-KKDZCOMBSA-N. The full InChI is InChI=1S/C30H35BrN2O5S/c1-3-14-32(21-13-12-19-10-6-7-11-20(19)17-21)28(36)26-30-18-22(31)25(39-30)23(29(37)38-4-2)24(30)27(35)33(26)15-8-5-9-16-34/h3,6-7,10-13,17,22-26,34H,1,4-5,8-9,14-16,18H2,2H3/t22?,23-,24+,25-,26?,30?/m1/s1.

What are the key properties of ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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 615.59 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-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 23950708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).