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

C40H50BrN3O7 — CID 23955380

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

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955380) has the molecular formula C40H50BrN3O7 and a molecular weight of 764.76 g/mol. Its IUPAC name is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23955380
• Molecular Formula: C40H50BrN3O7
• Molecular Weight: 764.76 g/mol
• Exact Mass: 763.28
• IUPAC Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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)CCCCC)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C40H50BrN3O7/c1-5-8-16-23-43(22-7-3)38(48)36-40-24-29(41)35(51-40)32(33(40)37(47)44(36)30(25-45)27-17-12-10-13-18-27)39(49)50-34(28-19-14-11-15-20-28)26(4)42-31(46)21-9-6-2/h6-7,10-15,17-20,26,29-30,32-36,45H,2-3,5,8-9,16,21-25H2,1,4H3,(H,42,46)/t26-,29?,30+,32-,33+,34-,35-,36-,40+/m0/s1
• InChIKey: LTVQOPUYNQMILY-JVWNCTSBSA-N
• XLogP: 5.43
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955380) is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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)CCCCC)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is LTVQOPUYNQMILY-JVWNCTSBSA-N. The full InChI is InChI=1S/C40H50BrN3O7/c1-5-8-16-23-43(22-7-3)38(48)36-40-24-29(41)35(51-40)32(33(40)37(47)44(36)30(25-45)27-17-12-10-13-18-27)39(49)50-34(28-19-14-11-15-20-28)26(4)42-31(46)21-9-6-2/h6-7,10-15,17-20,26,29-30,32-36,45H,2-3,5,8-9,16,21-25H2,1,4H3,(H,42,46)/t26-,29?,30+,32-,33+,34-,35-,36-,40+/m0/s1.

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

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 764.76 g/mol, XLogP of 5.43, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23955380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).