N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C25H33BN5O5- — CID 156688099

About N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 156688099) has the molecular formula C25H33BN5O5- and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 156688099
• Molecular Formula: C25H33BN5O5-
• Molecular Weight: 494.38 g/mol
• Exact Mass: 494.26
• IUPAC Name: N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC[C@@H](C)N1[C@H](C)C(=O)O2
• InChI: InChI=1S/C25H33BN5O5/c1-16(2)12-22(26-31(17(3)15-35-26)18(4)25(34)36-26)30-23(32)20(13-19-8-6-5-7-9-19)29-24(33)21-14-27-10-11-28-21/h5-11,14,16-18,20,22H,12-13,15H2,1-4H3,(H,29,33)(H,30,32)/q-1/t17-,18-,20+,22+,26?/m1/s1
• InChIKey: IJQWOQBARUAXJA-SULPXEFJSA-N
• XLogP: 1.49
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.38
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 156688099) is N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC[C@@H](C)N1[C@H](C)C(=O)O2.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is IJQWOQBARUAXJA-SULPXEFJSA-N. The full InChI is InChI=1S/C25H33BN5O5/c1-16(2)12-22(26-31(17(3)15-35-26)18(4)25(34)36-26)30-23(32)20(13-19-8-6-5-7-9-19)29-24(33)21-14-27-10-11-28-21/h5-11,14,16-18,20,22H,12-13,15H2,1-4H3,(H,29,33)(H,30,32)/q-1/t17-,18-,20+,22+,26?/m1/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156688099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).