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

C38H54BrN3O8 — CID 23927816

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

[(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927816) has the molecular formula C38H54BrN3O8 and a molecular weight of 760.77 g/mol. Its IUPAC name is [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23927816
• Molecular Formula: C38H54BrN3O8
• Molecular Weight: 760.77 g/mol
• Exact Mass: 759.31
• IUPAC Name: [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)N[C@H](COC)[C@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@@H](CO)C(C)C)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1
• InChI: InChI=1S/C38H54BrN3O8/c1-8-11-18-29(44)40-27(22-48-7)32(25-16-13-12-14-17-25)49-37(47)30-31-35(45)42(28(21-43)23(4)5)34(38(31)20-26(39)33(30)50-38)36(46)41(19-10-3)24(6)15-9-2/h8,10,12-14,16-17,23-24,26-28,30-34,43H,1,3,9,11,15,18-22H2,2,4-7H3,(H,40,44)/t24?,26?,27-,28+,30-,31+,32-,33-,34-,38+/m1/s1
• InChIKey: QDKKMBPUYXTUPL-SWSOOMHQSA-N
• XLogP: 4.34
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.77
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927816) is [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)N[C@H](COC)[C@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@@H](CO)C(C)C)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1.

What is the InChIKey of [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 QDKKMBPUYXTUPL-SWSOOMHQSA-N. The full InChI is InChI=1S/C38H54BrN3O8/c1-8-11-18-29(44)40-27(22-48-7)32(25-16-13-12-14-17-25)49-37(47)30-31-35(45)42(28(21-43)23(4)5)34(38(31)20-26(39)33(30)50-38)36(46)41(19-10-3)24(6)15-9-2/h8,10,12-14,16-17,23-24,26-28,30-34,43H,1,3,9,11,15,18-22H2,2,4-7H3,(H,40,44)/t24?,26?,27-,28+,30-,31+,32-,33-,34-,38+/m1/s1.

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

[(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 760.77 g/mol, XLogP of 4.34, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23927816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).