[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H41BrClN3O7 — CID 23843250

About [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843250) has the molecular formula C36H41BrClN3O7 and a molecular weight of 743.10 g/mol. Its IUPAC name is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843250
• Molecular Formula: C36H41BrClN3O7
• Molecular Weight: 743.10 g/mol
• Exact Mass: 741.18
• IUPAC Name: [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N[C@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@H](C)CO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C36H41BrClN3O7/c1-5-7-13-27(43)39-22(4)30(23-11-9-8-10-12-23)47-35(46)28-29-33(44)41(21(3)20-42)32(36(29)19-26(37)31(28)48-36)34(45)40(18-6-2)25-16-14-24(38)15-17-25/h5-6,8-12,14-17,21-22,26,28-32,42H,1-2,7,13,18-20H2,3-4H3,(H,39,43)/t21-,22-,26?,28+,29-,30-,31+,32+,36-/m1/s1
• InChIKey: CJOKRESVJFCIFU-SFCVBUKOSA-N
• XLogP: 4.74
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.10
LogP ≤ 5	4.74
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 [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843250) is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N[C@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@H](C)CO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is CJOKRESVJFCIFU-SFCVBUKOSA-N. The full InChI is InChI=1S/C36H41BrClN3O7/c1-5-7-13-27(43)39-22(4)30(23-11-9-8-10-12-23)47-35(46)28-29-33(44)41(21(3)20-42)32(36(29)19-26(37)31(28)48-36)34(45)40(18-6-2)25-16-14-24(38)15-17-25/h5-6,8-12,14-17,21-22,26,28-32,42H,1-2,7,13,18-20H2,3-4H3,(H,39,43)/t21-,22-,26?,28+,29-,30-,31+,32+,36-/m1/s1.

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

[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 743.10 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).