tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate

C25H40N4O7S2 — CID 162365470

About tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 162365470) has the molecular formula C25H40N4O7S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 162365470
• Molecular Formula: C25H40N4O7S2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.23
• IUPAC Name: tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)C2)cc1
• InChI: InChI=1S/C25H40N4O7S2/c1-6-28(7-2)37(32,33)21-10-12-22(13-11-21)38(34,35)29-15-8-9-19(17-29)23(30)26-20-14-16-27(18-20)24(31)36-25(3,4)5/h10-13,19-20H,6-9,14-18H2,1-5H3,(H,26,30)/t19-,20-/m1/s1
• InChIKey: CXPXROCFLSABBC-WOJBJXKFSA-N
• XLogP: 2.24
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 162365470) is tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)C2)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is CXPXROCFLSABBC-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H40N4O7S2/c1-6-28(7-2)37(32,33)21-10-12-22(13-11-21)38(34,35)29-15-8-9-19(17-29)23(30)26-20-14-16-27(18-20)24(31)36-25(3,4)5/h10-13,19-20H,6-9,14-18H2,1-5H3,(H,26,30)/t19-,20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).