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

C39H57N3O7 — CID 23983491

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

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983491) has the molecular formula C39H57N3O7 and a molecular weight of 679.90 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983491
• Molecular Formula: C39H57N3O7
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.42
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)[C@H](C(=O)N(CC=C)C(C)(C)CC(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C39H57N3O7/c1-8-10-19-30(44)40-25-29(27-17-13-11-14-18-27)48-36(47)31-28-20-21-39(49-28)32(31)34(45)41(23-15-12-16-24-43)33(39)35(46)42(22-9-2)38(6,7)26-37(3,4)5/h8-9,11,13-14,17-18,28-29,31-33,43H,1-2,10,12,15-16,19-26H2,3-7H3,(H,40,44)/t28-,29+,31+,32+,33-,39+/m1/s1
• InChIKey: FNBLWMQWLOZRDN-FPLMBBFSSA-N
• XLogP: 5.12
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	5.12
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983491) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)[C@H](C(=O)N(CC=C)C(C)(C)CC(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is FNBLWMQWLOZRDN-FPLMBBFSSA-N. The full InChI is InChI=1S/C39H57N3O7/c1-8-10-19-30(44)40-25-29(27-17-13-11-14-18-27)48-36(47)31-28-20-21-39(49-28)32(31)34(45)41(23-15-12-16-24-43)33(39)35(46)42(22-9-2)38(6,7)26-37(3,4)5/h8-9,11,13-14,17-18,28-29,31-33,43H,1-2,10,12,15-16,19-26H2,3-7H3,(H,40,44)/t28-,29+,31+,32+,33-,39+/m1/s1.

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

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 679.90 g/mol, XLogP of 5.12, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).