(5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H47N3O5 — CID 23896520

About (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896520) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896520
• Molecular Formula: C31H47N3O5
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.35
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(CC)CCC2(O3)C1C(=O)NC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C31H47N3O5/c1-8-21(18-35)34-24(26(37)33-29(6,7)19-28(3,4)5)31-16-15-30(9-2,39-31)22(23(31)27(34)38)25(36)32-17-20-13-11-10-12-14-20/h10-14,21-24,35H,8-9,15-19H2,1-7H3,(H,32,36)(H,33,37)/t21-,22+,23-,24?,30-,31?/m0/s1
• InChIKey: HQUDQCPPOXEGJR-FWKNKVHFSA-N
• XLogP: 3.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896520) is (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-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-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(CC)CCC2(O3)C1C(=O)NC(C)(C)CC(C)(C)C.

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

The InChIKey is HQUDQCPPOXEGJR-FWKNKVHFSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-8-21(18-35)34-24(26(37)33-29(6,7)19-28(3,4)5)31-16-15-30(9-2,39-31)22(23(31)27(34)38)25(36)32-17-20-13-11-10-12-14-20/h10-14,21-24,35H,8-9,15-19H2,1-7H3,(H,32,36)(H,33,37)/t21-,22+,23-,24?,30-,31?/m0/s1.

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

(5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 541.73 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).