but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H37BrN2O6 — CID 23896057

About but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23896057) has the molecular formula C29H37BrN2O6 and a molecular weight of 589.53 g/mol. Its IUPAC name is but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23896057
• Molecular Formula: C29H37BrN2O6
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.18
• IUPAC Name: but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C29H37BrN2O6/c1-3-5-17-37-28(36)22-23-26(34)32(15-10-7-11-16-33)25(29(23)18-21(30)24(22)38-29)27(35)31(14-4-2)19-20-12-8-6-9-13-20/h3-4,6,8-9,12-13,21-25,33H,1-2,5,7,10-11,14-19H2/t21?,22-,23-,24-,25?,29?/m0/s1
• InChIKey: OAFFXTJCUDTAJC-MDLUKOLOSA-N
• XLogP: 3.23
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	3.23
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 but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23896057) is but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(Br)[C@@H]1O3.

What is the InChIKey of but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is OAFFXTJCUDTAJC-MDLUKOLOSA-N. The full InChI is InChI=1S/C29H37BrN2O6/c1-3-5-17-37-28(36)22-23-26(34)32(15-10-7-11-16-33)25(29(23)18-21(30)24(22)38-29)27(35)31(14-4-2)19-20-12-8-6-9-13-20/h3-4,6,8-9,12-13,21-25,33H,1-2,5,7,10-11,14-19H2/t21?,22-,23-,24-,25?,29?/m0/s1.

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

but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 589.53 g/mol, XLogP of 3.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23896057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).