tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate

C32H42N4O8S — CID 57143345

About tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 57143345) has the molecular formula C32H42N4O8S and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 57143345
• Molecular Formula: C32H42N4O8S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.27
• IUPAC Name: tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
• InChI: InChI=1S/C32H42N4O8S/c1-21-9-15-25(16-10-21)45(41,42)35-27(30(39)43-29(38)26-8-5-17-33-26)19-22-11-13-24(14-12-22)34-28(37)23-7-6-18-36(20-23)31(40)44-32(2,3)4/h9-16,23,26-27,33,35H,5-8,17-20H2,1-4H3,(H,34,37)/t23?,26-,27-/m0/s1
• InChIKey: XNRQUUQTFUZMSD-ZROWWJAZSA-N
• XLogP: 3.29
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 57143345) is tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.

What is the InChIKey of tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is XNRQUUQTFUZMSD-ZROWWJAZSA-N. The full InChI is InChI=1S/C32H42N4O8S/c1-21-9-15-25(16-10-21)45(41,42)35-27(30(39)43-29(38)26-8-5-17-33-26)19-22-11-13-24(14-12-22)34-28(37)23-7-6-18-36(20-23)31(40)44-32(2,3)4/h9-16,23,26-27,33,35H,5-8,17-20H2,1-4H3,(H,34,37)/t23?,26-,27-/m0/s1.

What are the key properties of tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 57143345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).