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

C29H43N3O5 — CID 23782409

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

(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782409) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782409
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C29H43N3O5/c1-6-11-19(5)30-26(35)24-29-15-14-28(7-2,37-29)22(25(34)31-20-12-9-8-10-13-20)23(29)27(36)32(24)21(17-33)16-18(3)4/h8-10,12-13,18-19,21-24,33H,6-7,11,14-17H2,1-5H3,(H,30,35)(H,31,34)/t19?,21-,22-,23+,24?,28+,29?/m1/s1
• InChIKey: NLYDVBUIKLUUHD-CZTYZCNBSA-N
• XLogP: 3.49
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782409) is (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(CC)CCC12O3.

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

The InChIKey is NLYDVBUIKLUUHD-CZTYZCNBSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-6-11-19(5)30-26(35)24-29-15-14-28(7-2,37-29)22(25(34)31-20-12-9-8-10-13-20)23(29)27(36)32(24)21(17-33)16-18(3)4/h8-10,12-13,18-19,21-24,33H,6-7,11,14-17H2,1-5H3,(H,30,35)(H,31,34)/t19?,21-,22-,23+,24?,28+,29?/m1/s1.

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

(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 513.68 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).