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

C29H33BrN2O5S — CID 23895775

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

(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23895775) has the molecular formula C29H33BrN2O5S and a molecular weight of 601.56 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23895775
• Molecular Formula: C29H33BrN2O5S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.13
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H33BrN2O5S/c1-2-13-31(20-12-11-18-9-5-6-10-19(18)16-20)27(35)25-29-17-21(30)24(38-29)22(28(36)37)23(29)26(34)32(25)14-7-3-4-8-15-33/h2,5-6,9-12,16,21-25,33H,1,3-4,7-8,13-15,17H2,(H,36,37)/t21?,22-,23+,24-,25?,29?/m1/s1
• InChIKey: HZIFZDZCXKXXLU-BYMNLNLBSA-N
• XLogP: 4.46
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23895775) is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is HZIFZDZCXKXXLU-BYMNLNLBSA-N. The full InChI is InChI=1S/C29H33BrN2O5S/c1-2-13-31(20-12-11-18-9-5-6-10-19(18)16-20)27(35)25-29-17-21(30)24(38-29)22(28(36)37)23(29)26(34)32(25)14-7-3-4-8-15-33/h2,5-6,9-12,16,21-25,33H,1,3-4,7-8,13-15,17H2,(H,36,37)/t21?,22-,23+,24-,25?,29?/m1/s1.

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

(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 601.56 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23895775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).