N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C26H34BN5O6 — CID 154504699

About N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 154504699) has the molecular formula C26H34BN5O6 and a molecular weight of 523.40 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 154504699
• Molecular Formula: C26H34BN5O6
• Molecular Weight: 523.40 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-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)B1OC(=O)CN(C)C[C@@H](C)C(=O)O1
• InChI: InChI=1S/C26H34BN5O6/c1-17(2)12-22(27-37-23(33)16-32(4)15-18(3)26(36)38-27)31-24(34)20(13-19-8-6-5-7-9-19)30-25(35)21-14-28-10-11-29-21/h5-11,14,17-18,20,22H,12-13,15-16H2,1-4H3,(H,30,35)(H,31,34)/t18-,20+,22+/m1/s1
• InChIKey: BCEKXKXUTFSVDQ-CBQOVEMMSA-N
• XLogP: 1.04
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 154504699) is N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-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)B1OC(=O)CN(C)C[C@@H](C)C(=O)O1.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is BCEKXKXUTFSVDQ-CBQOVEMMSA-N. The full InChI is InChI=1S/C26H34BN5O6/c1-17(2)12-22(27-37-23(33)16-32(4)15-18(3)26(36)38-27)31-24(34)20(13-19-8-6-5-7-9-19)30-25(35)21-14-28-10-11-29-21/h5-11,14,17-18,20,22H,12-13,15-16H2,1-4H3,(H,30,35)(H,31,34)/t18-,20+,22+/m1/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 523.40 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 154504699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).