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

C30H40N2O6 — CID 23810303

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

but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810303) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810303
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C30H40N2O6/c1-5-9-18-37-28(36)24-23-26(34)32(22(7-3)20-33)25(30(23)16-15-29(24,8-4)38-30)27(35)31(17-6-2)19-21-13-11-10-12-14-21/h5-6,10-14,22-25,33H,1-2,7-9,15-20H2,3-4H3/t22?,23-,24-,25?,29+,30?/m0/s1
• InChIKey: RTGQNZWVNCNWJB-JJWVQJEZSA-N
• XLogP: 3.25
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.25
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 but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810303) is but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(CC)O3.

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

The InChIKey is RTGQNZWVNCNWJB-JJWVQJEZSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-5-9-18-37-28(36)24-23-26(34)32(22(7-3)20-33)25(30(23)16-15-29(24,8-4)38-30)27(35)31(17-6-2)19-21-13-11-10-12-14-21/h5-6,10-14,22-25,33H,1-2,7-9,15-20H2,3-4H3/t22?,23-,24-,25?,29+,30?/m0/s1.

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

but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).