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

C26H40N2O6 — CID 23923389

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

pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923389) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23923389
• Molecular Formula: C26H40N2O6
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.29
• IUPAC Name: pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3
• InChI: InChI=1S/C26H40N2O6/c1-7-10-11-15-33-24(32)20-19-22(30)28(18(9-3)16-29)21(23(31)27(14-8-2)17(4)5)26(19)13-12-25(20,6)34-26/h7-8,17-21,29H,1-2,9-16H2,3-6H3/t18?,19-,20+,21?,25-,26?/m0/s1
• InChIKey: OUDAAFWKJSPQDH-YYHBEWKSSA-N
• XLogP: 2.45
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923389) is pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3.

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

The InChIKey is OUDAAFWKJSPQDH-YYHBEWKSSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-7-10-11-15-33-24(32)20-19-22(30)28(18(9-3)16-29)21(23(31)27(14-8-2)17(4)5)26(19)13-12-25(20,6)34-26/h7-8,17-21,29H,1-2,9-16H2,3-6H3/t18?,19-,20+,21?,25-,26?/m0/s1.

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

pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).