N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide

C41H49BN6O5 — CID 156632026

About N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide

N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide (PubChem CID 156632026) has the molecular formula C41H49BN6O5 and a molecular weight of 716.69 g/mol. Its IUPAC name is N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 156632026
• Molecular Formula: C41H49BN6O5
• Molecular Weight: 716.69 g/mol
• Exact Mass: 716.39
• IUPAC Name: N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)NC(=O)C(C#N)=Cc1cccc(CC[C@@H](NC(=O)c2cnccn2)C(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1
• InChI: InChI=1S/C41H49BN6O5/c1-39(2,3)48-36(49)29(24-43)20-28-14-10-13-27(19-28)15-16-31(46-38(51)32-25-44-17-18-45-32)37(50)47-35(21-26-11-8-7-9-12-26)42-52-34-23-30-22-33(40(30,4)5)41(34,6)53-42/h7-14,17-20,25,30-31,33-35H,15-16,21-23H2,1-6H3,(H,46,51)(H,47,50)(H,48,49)/t30-,31+,33-,34+,35-,41-/m0/s1
• InChIKey: WLESZSWASHXYAI-UDGVZFLASA-N
• XLogP: 5.02
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide (CID 156632026) is N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide is CC(C)(C)NC(=O)C(C#N)=Cc1cccc(CC[C@@H](NC(=O)c2cnccn2)C(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1.

What is the InChIKey of N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide?

The InChIKey is WLESZSWASHXYAI-UDGVZFLASA-N. The full InChI is InChI=1S/C41H49BN6O5/c1-39(2,3)48-36(49)29(24-43)20-28-14-10-13-27(19-28)15-16-31(46-38(51)32-25-44-17-18-45-32)37(50)47-35(21-26-11-8-7-9-12-26)42-52-34-23-30-22-33(40(30,4)5)41(34,6)53-42/h7-14,17-20,25,30-31,33-35H,15-16,21-23H2,1-6H3,(H,46,51)(H,47,50)(H,48,49)/t30-,31+,33-,34+,35-,41-/m0/s1.

What are the key properties of N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide?

N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide has a molecular weight of 716.69 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156632026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).