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

C39H54BrN3O8 — CID 23955613

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

[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955613) has the molecular formula C39H54BrN3O8 and a molecular weight of 772.78 g/mol. Its IUPAC name is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23955613
• Molecular Formula: C39H54BrN3O8
• Molecular Weight: 772.78 g/mol
• Exact Mass: 771.31
• IUPAC Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-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(CCCCCO)[C@@H]3C(=O)N(CC=C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C39H54BrN3O8/c1-4-6-20-30(45)41-29(25-49-3)33(26-16-10-7-11-17-26)50-38(48)31-32-36(46)43(22-14-9-15-23-44)35(39(32)24-28(40)34(31)51-39)37(47)42(21-5-2)27-18-12-8-13-19-27/h4-5,7,10-11,16-17,27-29,31-35,44H,1-2,6,8-9,12-15,18-25H2,3H3,(H,41,45)/t28?,29-,31+,32-,33-,34+,35+,39-/m0/s1
• InChIKey: JCJSKWFBACSDSH-IOXGIKFWSA-N
• XLogP: 4.63
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.78
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955613) is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-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(CCCCCO)[C@@H]3C(=O)N(CC=C)C1CCCCC1)c1ccccc1.

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

The InChIKey is JCJSKWFBACSDSH-IOXGIKFWSA-N. The full InChI is InChI=1S/C39H54BrN3O8/c1-4-6-20-30(45)41-29(25-49-3)33(26-16-10-7-11-17-26)50-38(48)31-32-36(46)43(22-14-9-15-23-44)35(39(32)24-28(40)34(31)51-39)37(47)42(21-5-2)27-18-12-8-13-19-27/h4-5,7,10-11,16-17,27-29,31-35,44H,1-2,6,8-9,12-15,18-25H2,3H3,(H,41,45)/t28?,29-,31+,32-,33-,34+,35+,39-/m0/s1.

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

[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 772.78 g/mol, XLogP of 4.63, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23955613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).