(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H49N3O6 — CID 23868672

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23868672) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23868672
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12O3
• InChI: InChI=1S/C34H49N3O6/c1-7-12-13-22-35(20-8-2)32(41)29-34-19-18-33(6,43-34)27(28(34)31(40)37(29)24(10-4)23-38)30(39)36(21-9-3)25-14-16-26(17-15-25)42-11-5/h8-9,14-17,24,27-29,38H,2-3,7,10-13,18-23H2,1,4-6H3/t24?,27-,28+,29?,33+,34?/m1/s1
• InChIKey: GGPFRIIYBUGSGY-JDPGCIJMSA-N
• XLogP: 4.34
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	4.34
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 (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868672) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-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)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12O3.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is GGPFRIIYBUGSGY-JDPGCIJMSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-7-12-13-22-35(20-8-2)32(41)29-34-19-18-33(6,43-34)27(28(34)31(40)37(29)24(10-4)23-38)30(39)36(21-9-3)25-14-16-26(17-15-25)42-11-5/h8-9,14-17,24,27-29,38H,2-3,7,10-13,18-23H2,1,4-6H3/t24?,27-,28+,29?,33+,34?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 595.78 g/mol, XLogP of 4.34, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23868672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).