(5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C28H38BrN3O6 — CID 23979891

About (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23979891) has the molecular formula C28H38BrN3O6 and a molecular weight of 592.53 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23979891
• Molecular Formula: C28H38BrN3O6
• Molecular Weight: 592.53 g/mol
• Exact Mass: 591.19
• IUPAC Name: (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3OC12CC3Br)c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C28H38BrN3O6/c1-4-14-31(19-12-10-18(11-13-19)30(5-2)6-3)26(35)24-28-17-20(29)23(38-28)21(27(36)37)22(28)25(34)32(24)15-8-7-9-16-33/h4,10-13,20-24,33H,1,5-9,14-17H2,2-3H3,(H,36,37)/t20?,21-,22+,23-,24?,28?/m1/s1
• InChIKey: GLJXDZZCYGQSNO-MKDXIPDRSA-N
• XLogP: 3.05
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23979891) is (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3OC12CC3Br)c1ccc(N(CC)CC)cc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is GLJXDZZCYGQSNO-MKDXIPDRSA-N. The full InChI is InChI=1S/C28H38BrN3O6/c1-4-14-31(19-12-10-18(11-13-19)30(5-2)6-3)26(35)24-28-17-20(29)23(38-28)21(27(36)37)22(28)25(34)32(24)15-8-7-9-16-33/h4,10-13,20-24,33H,1,5-9,14-17H2,2-3H3,(H,36,37)/t20?,21-,22+,23-,24?,28?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 592.53 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23979891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).