tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C39H53BrClN5O5S — CID 165372639

About tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 165372639) has the molecular formula C39H53BrClN5O5S and a molecular weight of 819.31 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 165372639
• Molecular Formula: C39H53BrClN5O5S
• Molecular Weight: 819.31 g/mol
• Exact Mass: 817.26
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Br)c(C(C)(C)C)nc3Cl)n2)c2cccc(C(C)(C)C)c2)CC1(C)C
• InChI: InChI=1S/C39H53BrClN5O5S/c1-36(2,3)26-15-12-14-25(20-26)29(19-18-24-22-39(10,11)46(23-24)35(48)51-38(7,8)9)42-30-16-13-17-31(43-30)52(49,50)45-34(47)27-21-28(40)32(37(4,5)6)44-33(27)41/h12-17,20-21,24,29H,18-19,22-23H2,1-11H3,(H,42,43)(H,45,47)/t24-,29?/m0/s1
• InChIKey: MYJZNAZVCFCNER-CTLOQAHHSA-N
• XLogP: 9.58
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.31
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 165372639) is tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc(Br)c(C(C)(C)C)nc3Cl)n2)c2cccc(C(C)(C)C)c2)CC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is MYJZNAZVCFCNER-CTLOQAHHSA-N. The full InChI is InChI=1S/C39H53BrClN5O5S/c1-36(2,3)26-15-12-14-25(20-26)29(19-18-24-22-39(10,11)46(23-24)35(48)51-38(7,8)9)42-30-16-13-17-31(43-30)52(49,50)45-34(47)27-21-28(40)32(37(4,5)6)44-33(27)41/h12-17,20-21,24,29H,18-19,22-23H2,1-11H3,(H,42,43)(H,45,47)/t24-,29?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 819.31 g/mol, XLogP of 9.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(3-tert-butylphenyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165372639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).