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

C31H36N6O4 — CID 68650338

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

tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 68650338) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 68650338
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(NC(=O)c2nc(-c3cccc(C(=O)N[C@H]4CCc5ccccc54)c3)cnc2N)C1
• InChI: InChI=1S/C31H36N6O4/c1-31(2,3)41-30(40)37-15-7-11-22(18-37)34-29(39)26-27(32)33-17-25(35-26)20-9-6-10-21(16-20)28(38)36-24-14-13-19-8-4-5-12-23(19)24/h4-6,8-10,12,16-17,22,24H,7,11,13-15,18H2,1-3H3,(H2,32,33)(H,34,39)(H,36,38)/t22?,24-/m0/s1
• InChIKey: GTOPUCKJRJJIDZ-GITCGBDTSA-N
• XLogP: 4.27
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate (CID 68650338) is tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2nc(-c3cccc(C(=O)N[C@H]4CCc5ccccc54)c3)cnc2N)C1.

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

The InChIKey is GTOPUCKJRJJIDZ-GITCGBDTSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-31(2,3)41-30(40)37-15-7-11-22(18-37)34-29(39)26-27(32)33-17-25(35-26)20-9-6-10-21(16-20)28(38)36-24-14-13-19-8-4-5-12-23(19)24/h4-6,8-10,12,16-17,22,24H,7,11,13-15,18H2,1-3H3,(H2,32,33)(H,34,39)(H,36,38)/t22?,24-/m0/s1.

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

tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68650338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).