(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H43N3O6 — CID 23980364

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980364) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980364
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C33H43N3O6/c1-5-11-21(4)34-30(39)28-33-19-18-32(6-2,42-33)26(29(38)35-23-14-16-24(17-15-23)41-7-3)27(33)31(40)36(28)25(20-37)22-12-9-8-10-13-22/h8-10,12-17,21,25-28,37H,5-7,11,18-20H2,1-4H3,(H,34,39)(H,35,38)/t21?,25-,26-,27+,28?,32+,33?/m1/s1
• InChIKey: LCPVSGDVHVMFHX-NPIIATFCSA-N
• XLogP: 4.22
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980364) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(CC)CCC12O3.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is LCPVSGDVHVMFHX-NPIIATFCSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-5-11-21(4)34-30(39)28-33-19-18-32(6-2,42-33)26(29(38)35-23-14-16-24(17-15-23)41-7-3)27(33)31(40)36(28)25(20-37)22-12-9-8-10-13-22/h8-10,12-17,21,25-28,37H,5-7,11,18-20H2,1-4H3,(H,34,39)(H,35,38)/t21?,25-,26-,27+,28?,32+,33?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 577.72 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).