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

C35H48BrN3O7 — CID 23955526

About [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955526) has the molecular formula C35H48BrN3O7 and a molecular weight of 702.69 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23955526
• Molecular Formula: C35H48BrN3O7
• Molecular Weight: 702.69 g/mol
• Exact Mass: 701.27
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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(C(CO)CC(C)C)[C@@H]3C(=O)N(CC=C)C(C)C)c1ccccc1
• InChI: InChI=1S/C35H48BrN3O7/c1-7-9-15-27(41)37-19-26(23-13-11-10-12-14-23)45-34(44)28-29-32(42)39(24(20-40)17-21(3)4)31(33(43)38(16-8-2)22(5)6)35(29)18-25(36)30(28)46-35/h7-8,10-14,21-22,24-26,28-31,40H,1-2,9,15-20H2,3-6H3,(H,37,41)/t24?,25?,26-,28+,29-,30+,31+,35-/m0/s1
• InChIKey: LDBYHRIEVZAHSJ-CLOQWESQSA-N
• XLogP: 3.93
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.69
LogP ≤ 5	3.93
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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955526) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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(C(CO)CC(C)C)[C@@H]3C(=O)N(CC=C)C(C)C)c1ccccc1.

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

The InChIKey is LDBYHRIEVZAHSJ-CLOQWESQSA-N. The full InChI is InChI=1S/C35H48BrN3O7/c1-7-9-15-27(41)37-19-26(23-13-11-10-12-14-23)45-34(44)28-29-32(42)39(24(20-40)17-21(3)4)31(33(43)38(16-8-2)22(5)6)35(29)18-25(36)30(28)46-35/h7-8,10-14,21-22,24-26,28-31,40H,1-2,9,15-20H2,3-6H3,(H,37,41)/t24?,25?,26-,28+,29-,30+,31+,35-/m0/s1.

What are the key properties of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 702.69 g/mol, XLogP of 3.93, 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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23955526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).