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

C31H49N3O7 — CID 25090567

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25090567) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25090567
• Molecular Formula: C31H49N3O7
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.36
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)[C@H](C(=O)N(CC=C)CCCC)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C31H49N3O7/c1-5-8-14-24(36)32-21-22(4)40-30(39)25-23-15-16-31(41-23)26(25)28(37)34(19-12-10-11-13-20-35)27(31)29(38)33(17-7-3)18-9-6-2/h5,7,22-23,25-27,35H,1,3,6,8-21H2,2,4H3,(H,32,36)/t22-,23-,25+,26+,27-,31+/m1/s1
• InChIKey: XGZCJTCARTYOET-KWSRJLDASA-N
• XLogP: 2.74
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	2.74
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 [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25090567) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

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

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

The InChIKey is XGZCJTCARTYOET-KWSRJLDASA-N. The full InChI is InChI=1S/C31H49N3O7/c1-5-8-14-24(36)32-21-22(4)40-30(39)25-23-15-16-31(41-23)26(25)28(37)34(19-12-10-11-13-20-35)27(31)29(38)33(17-7-3)18-9-6-2/h5,7,22-23,25-27,35H,1,3,6,8-21H2,2,4H3,(H,32,36)/t22-,23-,25+,26+,27-,31+/m1/s1.

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 2.74, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25090567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).