N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide

C30H37BN4O4S — CID 168920046

About N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide (PubChem CID 168920046) has the molecular formula C30H37BN4O4S and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 168920046
• Molecular Formula: C30H37BN4O4S
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CSc2ccccc2)NC(=O)c2cnccn2)OC1(C)C
• InChI: InChI=1S/C30H37BN4O4S/c1-29(2)30(3,4)39-31(38-29)26(17-11-14-22-12-7-5-8-13-22)35-28(37)25(21-40-23-15-9-6-10-16-23)34-27(36)24-20-32-18-19-33-24/h5-10,12-13,15-16,18-20,25-26H,11,14,17,21H2,1-4H3,(H,34,36)(H,35,37)/t25-,26+/m1/s1
• InChIKey: JGIXKYVQWWHRMJ-FTJBHMTQSA-N
• XLogP: 4.51
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide (CID 168920046) is N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@@H](CSc2ccccc2)NC(=O)c2cnccn2)OC1(C)C.

What is the InChIKey of N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

The InChIKey is JGIXKYVQWWHRMJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H37BN4O4S/c1-29(2)30(3,4)39-31(38-29)26(17-11-14-22-12-7-5-8-13-22)35-28(37)25(21-40-23-15-9-6-10-16-23)34-27(36)24-20-32-18-19-33-24/h5-10,12-13,15-16,18-20,25-26H,11,14,17,21H2,1-4H3,(H,34,36)(H,35,37)/t25-,26+/m1/s1.

What are the key properties of N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168920046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).