(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C37H53N3O5 — CID 23842104

About (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23842104) has the molecular formula C37H53N3O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23842104
• Molecular Formula: C37H53N3O5
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.40
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C37H53N3O5/c1-5-21-38(26-28-17-11-9-12-18-28)33(42)30-31-34(43)40(23-15-7-8-16-24-41)32(37(31)25-27(3)36(30,4)45-37)35(44)39(22-6-2)29-19-13-10-14-20-29/h5-6,9,11-12,17-18,27,29-32,41H,1-2,7-8,10,13-16,19-26H2,3-4H3/t27?,30-,31+,32?,36+,37?/m1/s1
• InChIKey: BTMQVSHZLLCNKE-BUKGJAFUSA-N
• XLogP: 5.11
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23842104) is (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC(C)[C@]1(C)O3.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BTMQVSHZLLCNKE-BUKGJAFUSA-N. The full InChI is InChI=1S/C37H53N3O5/c1-5-21-38(26-28-17-11-9-12-18-28)33(42)30-31-34(43)40(23-15-7-8-16-24-41)32(37(31)25-27(3)36(30,4)45-37)35(44)39(22-6-2)29-19-13-10-14-20-29/h5-6,9,11-12,17-18,27,29-32,41H,1-2,7-8,10,13-16,19-26H2,3-4H3/t27?,30-,31+,32?,36+,37?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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 619.85 g/mol, XLogP of 5.11, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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 23842104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).