[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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

C32H51N3O7 — CID 25092216

About [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 25092216) has the molecular formula C32H51N3O7 and a molecular weight of 589.77 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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: 25092216
• Molecular Formula: C32H51N3O7
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.37
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)CCC)N(CCCCCCO)C(=O)[C@@H]13
• InChI: InChI=1S/C32H51N3O7/c1-6-9-15-25(37)33-21-23(5)41-31(40)26-24-16-17-32(42-24)27(26)29(38)35(19-12-10-11-13-20-36)28(32)30(39)34(18-8-3)22(4)14-7-2/h6,8,22-24,26-28,36H,1,3,7,9-21H2,2,4-5H3,(H,33,37)/t22?,23-,24-,26+,27+,28-,32+/m0/s1
• InChIKey: TWGNXQYSWZWGTL-RVLSBBCDSA-N
• XLogP: 3.13
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	3.13
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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 25092216) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)CCC)N(CCCCCCO)C(=O)[C@@H]13.

What is the InChIKey of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 TWGNXQYSWZWGTL-RVLSBBCDSA-N. The full InChI is InChI=1S/C32H51N3O7/c1-6-9-15-25(37)33-21-23(5)41-31(40)26-24-16-17-32(42-24)27(26)29(38)35(19-12-10-11-13-20-36)28(32)30(39)34(18-8-3)22(4)14-7-2/h6,8,22-24,26-28,36H,1,3,7,9-21H2,2,4-5H3,(H,33,37)/t22?,23-,24-,26+,27+,28-,32+/m0/s1.

What are the key properties of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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?

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 589.77 g/mol, XLogP of 3.13, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-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 25092216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).