3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid

C30H35N3O11S — CID 164715892

About 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid

3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid (PubChem CID 164715892) has the molecular formula C30H35N3O11S and a molecular weight of 645.69 g/mol. Its IUPAC name is 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid
• PubChem CID: 164715892
• Molecular Formula: C30H35N3O11S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.20
• IUPAC Name: 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid
• SMILES: C=CCOC(=O)N1c2cc(OCCOCCC(=O)O)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O
• InChI: InChI=1S/C30H35N3O11S/c1-4-12-44-30(38)33-23-18-26(43-15-14-42-13-10-27(34)35)25(41-3)17-22(23)28(36)32-11-9-20(16-24(32)29(33)37)19-5-7-21(8-6-19)45(39,40)31-2/h4-9,17-18,24,29,31,37H,1,10-16H2,2-3H3,(H,34,35)/t24-,29?/m0/s1
• InChIKey: AENNXFGZXBZOCO-CTLOQAHHSA-N
• XLogP: 2.23
• TPSA: 181.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid (CID 164715892) is 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid is C=CCOC(=O)N1c2cc(OCCOCCC(=O)O)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1O.

What is the InChIKey of 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid?

The InChIKey is AENNXFGZXBZOCO-CTLOQAHHSA-N. The full InChI is InChI=1S/C30H35N3O11S/c1-4-12-44-30(38)33-23-18-26(43-15-14-42-13-10-27(34)35)25(41-3)17-22(23)28(36)32-11-9-20(16-24(32)29(33)37)19-5-7-21(8-6-19)45(39,40)31-2/h4-9,17-18,24,29,31,37H,1,10-16H2,2-3H3,(H,34,35)/t24-,29?/m0/s1.

What are the key properties of 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid?

3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid has a molecular weight of 645.69 g/mol, XLogP of 2.23, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(6aS)-6-hydroxy-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]propanoic acid is sourced from PubChem (CID 164715892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).