(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H46N6O5 — CID 23811547

About (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811547) has the molecular formula C33H46N6O5 and a molecular weight of 606.77 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811547
• Molecular Formula: C33H46N6O5
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.35
• IUPAC Name: (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C33H46N6O5/c1-5-18-36(19-6-2)29(41)26-27-30(42)38(21-12-9-13-22-40)28(33(27)17-16-32(26,8-4)44-33)31(43)37(20-7-3)23-39-25-15-11-10-14-24(25)34-35-39/h5,7,10-11,14-15,26-28,40H,1,3,6,8-9,12-13,16-23H2,2,4H3/t26-,27+,28?,32+,33?/m1/s1
• InChIKey: BXSRIKXRRHGCGI-SUBYTZRVSA-N
• XLogP: 3.15
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811547) is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(CC)CCC12O3.

What is the InChIKey of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BXSRIKXRRHGCGI-SUBYTZRVSA-N. The full InChI is InChI=1S/C33H46N6O5/c1-5-18-36(19-6-2)29(41)26-27-30(42)38(21-12-9-13-22-40)28(33(27)17-16-32(26,8-4)44-33)31(43)37(20-7-3)23-39-25-15-11-10-14-24(25)34-35-39/h5,7,10-11,14-15,26-28,40H,1,3,6,8-9,12-13,16-23H2,2,4H3/t26-,27+,28?,32+,33?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 606.77 g/mol, XLogP of 3.15, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).