tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate

C30H36N6O4 — CID 68651679

IUPACtert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)CC1
InChIInChI=1S/C30H36N6O4/c1-30(2,3)40-29(39)36-14-12-21(13-15-36)18-34-28(38)25-26(31)32-19-24(35-25)22-10-7-11-23(16-22)27(37)33-17-20-8-5-4-6-9-20/h4-11,16,19,21H,12-15,17-18H2,1-3H3,(H2,31,32)(H,33,37)(H,34,38)
InChIKeyOORDHFPYRCYBMH-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 68651679) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID68651679
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Nametert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)CC1
InChIInChI=1S/C30H36N6O4/c1-30(2,3)40-29(39)36-14-12-21(13-15-36)18-34-28(38)25-26(31)32-19-24(35-25)22-10-7-11-23(16-22)27(37)33-17-20-8-5-4-6-9-20/h4-11,16,19,21H,12-15,17-18H2,1-3H3,(H2,31,32)(H,33,37)(H,34,38)
InChIKeyOORDHFPYRCYBMH-UHFFFAOYSA-N
XLogP4.03
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651451
(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68803768
(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 68650377
3-[5-amino-6-[4-(dimethylamino)benzoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68651666
3-[5-amino-6-[(Z)-N'-(azepan-1-yl)carbamimidoyl]pyrazin-2-yl]-N-benzylbenzamide
CID 87530678
3-[5-amino-6-[2-(4-methylphenyl)acetyl]pyrazin-2-yl]-N-benzylbenzamide
CID 68650974
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 68651679) is tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2nc(-c3cccc(C(=O)NCc4ccccc4)c3)cnc2N)CC1.
What is the InChIKey of tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is OORDHFPYRCYBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-30(2,3)40-29(39)36-14-12-21(13-15-36)18-34-28(38)25-26(31)32-19-24(35-25)22-10-7-11-23(16-22)27(37)33-17-20-8-5-4-6-9-20/h4-11,16,19,21H,12-15,17-18H2,1-3H3,(H2,31,32)(H,33,37)(H,34,38).
What are the key properties of tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68651679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).