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

C28H38BrN3O5S — CID 23895612

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

(5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23895612) has the molecular formula C28H38BrN3O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23895612
• Molecular Formula: C28H38BrN3O5S
• Molecular Weight: 608.60 g/mol
• Exact Mass: 607.17
• IUPAC Name: (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-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]3SC12CC3Br)c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C28H38BrN3O5S/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?/m0/s1
• InChIKey: BUIVLDZFNWXCGE-ZDDBWUGHSA-N
• XLogP: 3.76
• TPSA: 101.39 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	608.60
LogP ≤ 5	3.76
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 (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23895612) is (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-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]3SC12CC3Br)c1ccc(N(CC)CC)cc1.

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

The InChIKey is BUIVLDZFNWXCGE-ZDDBWUGHSA-N. The full InChI is InChI=1S/C28H38BrN3O5S/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?/m0/s1.

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

(5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 608.60 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23895612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).