benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate

C32H40N4O8S2 — CID 10190038

About benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate

benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 10190038) has the molecular formula C32H40N4O8S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate
• PubChem CID: 10190038
• Molecular Formula: C32H40N4O8S2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.23
• IUPAC Name: benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate
• SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(S(=O)(=O)N4CCC[C@H]4C(=O)OCc4ccccc4)cc3)CC2)ccc1O
• InChI: InChI=1S/C32H40N4O8S2/c1-45(40,41)34-28-20-24(9-14-30(28)37)31(38)21-33-25-15-18-35(19-16-25)26-10-12-27(13-11-26)46(42,43)36-17-5-8-29(36)32(39)44-22-23-6-3-2-4-7-23/h2-4,6-7,9-14,20,25,29,31,33-34,37-38H,5,8,15-19,21-22H2,1H3/t29-,31-/m0/s1
• InChIKey: NAXDYURSOAIIPH-SMCANUKXSA-N
• XLogP: 2.95
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 10190038) is benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(S(=O)(=O)N4CCC[C@H]4C(=O)OCc4ccccc4)cc3)CC2)ccc1O.

What is the InChIKey of benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate?

The InChIKey is NAXDYURSOAIIPH-SMCANUKXSA-N. The full InChI is InChI=1S/C32H40N4O8S2/c1-45(40,41)34-28-20-24(9-14-30(28)37)31(38)21-33-25-15-18-35(19-16-25)26-10-12-27(13-11-26)46(42,43)36-17-5-8-29(36)32(39)44-22-23-6-3-2-4-7-23/h2-4,6-7,9-14,20,25,29,31,33-34,37-38H,5,8,15-19,21-22H2,1H3/t29-,31-/m0/s1.

What are the key properties of benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate?

benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-1-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10190038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).