tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate

C29H34N6O5S — CID 68651698

About tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 68651698) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 68651698
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2nc(-c3cccc(S(=O)(=O)N[C@@H]4CCc5ccccc54)c3)cnc2N)C1
• InChI: InChI=1S/C29H34N6O5S/c1-29(2,3)40-28(37)35-14-13-20(17-35)32-27(36)25-26(30)31-16-24(33-25)19-8-6-9-21(15-19)41(38,39)34-23-12-11-18-7-4-5-10-22(18)23/h4-10,15-16,20,23,34H,11-14,17H2,1-3H3,(H2,30,31)(H,32,36)/t20-,23+/m0/s1
• InChIKey: RYKWPLZSTLNYIJ-NZQKXSOJSA-N
• XLogP: 3.43
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 68651698) is tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2nc(-c3cccc(S(=O)(=O)N[C@@H]4CCc5ccccc54)c3)cnc2N)C1.

What is the InChIKey of tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is RYKWPLZSTLNYIJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-29(2,3)40-28(37)35-14-13-20(17-35)32-27(36)25-26(30)31-16-24(33-25)19-8-6-9-21(15-19)41(38,39)34-23-12-11-18-7-4-5-10-22(18)23/h4-10,15-16,20,23,34H,11-14,17H2,1-3H3,(H2,30,31)(H,32,36)/t20-,23+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 578.70 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).