but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H38N2O7 — CID 23838790

About but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838790) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838790
• Molecular Formula: C29H38N2O7
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.27
• IUPAC Name: but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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@H](C)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C29H38N2O7/c1-6-9-17-37-27(35)23-22-25(33)31(19(4)18-32)24(29(22)15-14-28(23,8-3)38-29)26(34)30(16-7-2)20-10-12-21(36-5)13-11-20/h6-7,10-13,19,22-24,32H,1-2,8-9,14-18H2,3-5H3/t19-,22+,23+,24?,28-,29?/m1/s1
• InChIKey: ATYZYKIPBGXATI-XWOGLDQISA-N
• XLogP: 2.87
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
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 but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838790) is but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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@H](C)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@@]1(CC)O3.

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

The InChIKey is ATYZYKIPBGXATI-XWOGLDQISA-N. The full InChI is InChI=1S/C29H38N2O7/c1-6-9-17-37-27(35)23-22-25(33)31(19(4)18-32)24(29(22)15-14-28(23,8-3)38-29)26(34)30(16-7-2)20-10-12-21(36-5)13-11-20/h6-7,10-13,19,22-24,32H,1-2,8-9,14-18H2,3-5H3/t19-,22+,23+,24?,28-,29?/m1/s1.

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

but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).