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

C39H57N3O8 — CID 23843761

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

[(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843761) has the molecular formula C39H57N3O8 and a molecular weight of 695.90 g/mol. Its IUPAC name is [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843761
• Molecular Formula: C39H57N3O8
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.41
• IUPAC Name: [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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]2C(=O)N(CCCCCCO)[C@H](C(=O)N(CC=C)C(C)CCC)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C39H57N3O8/c1-6-9-20-31(44)40-29(26-48-5)34(28-18-13-12-14-19-28)49-38(47)32-30-21-22-39(50-30)33(32)36(45)42(24-15-10-11-16-25-43)35(39)37(46)41(23-8-3)27(4)17-7-2/h6,8,12-14,18-19,27,29-30,32-35,43H,1,3,7,9-11,15-17,20-26H2,2,4-5H3,(H,40,44)/t27?,29-,30-,32+,33+,34-,35-,39+/m1/s1
• InChIKey: GUEGFNNLOBCEOY-QQHJHTJXSA-N
• XLogP: 4.50
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	4.50
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843761) is [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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]2C(=O)N(CCCCCCO)[C@H](C(=O)N(CC=C)C(C)CCC)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is GUEGFNNLOBCEOY-QQHJHTJXSA-N. The full InChI is InChI=1S/C39H57N3O8/c1-6-9-20-31(44)40-29(26-48-5)34(28-18-13-12-14-19-28)49-38(47)32-30-21-22-39(50-30)33(32)36(45)42(24-15-10-11-16-25-43)35(39)37(46)41(23-8-3)27(4)17-7-2/h6,8,12-14,18-19,27,29-30,32-35,43H,1,3,7,9-11,15-17,20-26H2,2,4-5H3,(H,40,44)/t27?,29-,30-,32+,33+,34-,35-,39+/m1/s1.

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

[(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 695.90 g/mol, XLogP of 4.50, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).