(5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C26H33N5O6 — CID 23978920

About (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23978920) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23978920
• Molecular Formula: C26H33N5O6
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.24
• IUPAC Name: (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12O3
• InChI: InChI=1S/C26H33N5O6/c1-2-13-29(16-31-18-10-6-5-9-17(18)27-28-31)24(34)22-26-12-11-19(37-26)20(25(35)36)21(26)23(33)30(22)14-7-3-4-8-15-32/h2,5-6,9-10,19-22,32H,1,3-4,7-8,11-16H2,(H,35,36)/t19-,20+,21+,22?,26?/m1/s1
• InChIKey: CLMQUIMVODZICP-BNWPUIRCSA-N
• XLogP: 1.42
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
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,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23978920) is (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is CLMQUIMVODZICP-BNWPUIRCSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-2-13-29(16-31-18-10-6-5-9-17(18)27-28-31)24(34)22-26-12-11-19(37-26)20(25(35)36)21(26)23(33)30(22)14-7-3-4-8-15-32/h2,5-6,9-10,19-22,32H,1,3-4,7-8,11-16H2,(H,35,36)/t19-,20+,21+,22?,26?/m1/s1.

What are the key properties of (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 1.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23978920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).