[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H44BrN3O7 — CID 23843542

About [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843542) has the molecular formula C33H44BrN3O7 and a molecular weight of 674.63 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843542
• Molecular Formula: C33H44BrN3O7
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.24
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCO)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1
• InChI: InChI=1S/C33H44BrN3O7/c1-5-8-15-25(39)35-20-24(22-13-10-9-11-14-22)43-32(42)26-27-30(40)37(17-18-38)29(33(27)19-23(34)28(26)44-33)31(41)36(16-7-3)21(4)12-6-2/h5,7,9-11,13-14,21,23-24,26-29,38H,1,3,6,8,12,15-20H2,2,4H3,(H,35,39)/t21?,23?,24-,26+,27-,28+,29+,33-/m0/s1
• InChIKey: YHFKUHXIXRDITA-JDOKLMMKSA-N
• XLogP: 3.30
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843542) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCO)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1.

What is the InChIKey of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YHFKUHXIXRDITA-JDOKLMMKSA-N. The full InChI is InChI=1S/C33H44BrN3O7/c1-5-8-15-25(39)35-20-24(22-13-10-9-11-14-22)43-32(42)26-27-30(40)37(17-18-38)29(33(27)19-23(34)28(26)44-33)31(41)36(16-7-3)21(4)12-6-2/h5,7,9-11,13-14,21,23-24,26-29,38H,1,3,6,8,12,15-20H2,2,4H3,(H,35,39)/t21?,23?,24-,26+,27-,28+,29+,33-/m0/s1.

What are the key properties of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 674.63 g/mol, XLogP of 3.30, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).