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

C39H42BrN3O7 — CID 23927964

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927964) has the molecular formula C39H42BrN3O7 and a molecular weight of 744.68 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23927964
• Molecular Formula: C39H42BrN3O7
• Molecular Weight: 744.68 g/mol
• Exact Mass: 743.22
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@H](C)OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@H](CO)c1ccccc1)[C@@H]3C(=O)N(CC=C)c1ccc2ccccc2c1
• InChI: InChI=1S/C39H42BrN3O7/c1-4-6-16-31(45)41-22-24(3)49-38(48)32-33-36(46)43(30(23-44)26-13-8-7-9-14-26)35(39(33)21-29(40)34(32)50-39)37(47)42(19-5-2)28-18-17-25-12-10-11-15-27(25)20-28/h4-5,7-15,17-18,20,24,29-30,32-35,44H,1-2,6,16,19,21-23H2,3H3,(H,41,45)/t24-,29?,30+,32+,33-,34+,35+,39-/m0/s1
• InChIKey: QROBDCOQTGHSIV-FEASZNFSSA-N
• XLogP: 4.85
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.68
LogP ≤ 5	4.85
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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927964) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](C)OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@H](CO)c1ccccc1)[C@@H]3C(=O)N(CC=C)c1ccc2ccccc2c1.

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

The InChIKey is QROBDCOQTGHSIV-FEASZNFSSA-N. The full InChI is InChI=1S/C39H42BrN3O7/c1-4-6-16-31(45)41-22-24(3)49-38(48)32-33-36(46)43(30(23-44)26-13-8-7-9-14-26)35(39(33)21-29(40)34(32)50-39)37(47)42(19-5-2)28-18-17-25-12-10-11-15-27(25)20-28/h4-5,7-15,17-18,20,24,29-30,32-35,44H,1-2,6,16,19,21-23H2,3H3,(H,41,45)/t24-,29?,30+,32+,33-,34+,35+,39-/m0/s1.

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 744.68 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).