(2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

C24H36N4O7S — CID 129407433

About (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

(2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid (PubChem CID 129407433) has the molecular formula C24H36N4O7S and a molecular weight of 524.64 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
• PubChem CID: 129407433
• Molecular Formula: C24H36N4O7S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCN(S(=O)(=O)NC)C[C@@H]21
• InChI: InChI=1S/C24H36N4O7S/c1-4-35-24(32)19(11-10-17-8-6-5-7-9-17)26-16(2)22(29)28-20(23(30)31)14-18-12-13-27(15-21(18)28)36(33,34)25-3/h5-9,16,18-21,25-26H,4,10-15H2,1-3H3,(H,30,31)/t16-,18-,19+,20+,21+/m1/s1
• InChIKey: UOHCJZCVKIWNIM-TZMRYXNNSA-N
• XLogP: 0.37
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?

The IUPAC name of (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid (CID 129407433) is (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.

What is the SMILES notation for (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?

The canonical SMILES for (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCN(S(=O)(=O)NC)C[C@@H]21.

What is the InChIKey of (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?

The InChIKey is UOHCJZCVKIWNIM-TZMRYXNNSA-N. The full InChI is InChI=1S/C24H36N4O7S/c1-4-35-24(32)19(11-10-17-8-6-5-7-9-17)26-16(2)22(29)28-20(23(30)31)14-18-12-13-27(15-21(18)28)36(33,34)25-3/h5-9,16,18-21,25-26H,4,10-15H2,1-3H3,(H,30,31)/t16-,18-,19+,20+,21+/m1/s1.

What are the key properties of (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?

(2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 0.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 129407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).