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

C40H50BrN3O8 — CID 23871389

About [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871389) has the molecular formula C40H50BrN3O8 and a molecular weight of 780.76 g/mol. Its IUPAC name is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871389
• Molecular Formula: C40H50BrN3O8
• Molecular Weight: 780.76 g/mol
• Exact Mass: 779.28
• IUPAC Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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(OC)cc2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C40H50BrN3O8/c1-7-10-16-31(46)42-25(5)34(26-14-12-11-13-15-26)51-39(49)32-33-37(47)44(30(23-45)24(4)9-3)36(40(33)22-29(41)35(32)52-40)38(48)43(21-8-2)27-17-19-28(50-6)20-18-27/h7-8,11-15,17-20,24-25,29-30,32-36,45H,1-2,9-10,16,21-23H2,3-6H3,(H,42,46)/t24-,25-,29?,30-,32-,33+,34-,35-,36-,40+/m0/s1
• InChIKey: CSWOCYGXWWNZFM-VMKDTTSRSA-N
• XLogP: 5.12
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.76
LogP ≤ 5	5.12
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,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871389) is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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(OC)cc2)N([C@@H](CO)[C@@H](C)CC)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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is CSWOCYGXWWNZFM-VMKDTTSRSA-N. The full InChI is InChI=1S/C40H50BrN3O8/c1-7-10-16-31(46)42-25(5)34(26-14-12-11-13-15-26)51-39(49)32-33-37(47)44(30(23-45)24(4)9-3)36(40(33)22-29(41)35(32)52-40)38(48)43(21-8-2)27-17-19-28(50-6)20-18-27/h7-8,11-15,17-20,24-25,29-30,32-36,45H,1-2,9-10,16,21-23H2,3-6H3,(H,42,46)/t24-,25-,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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 780.76 g/mol, XLogP of 5.12, 17 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).