N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide

C30H46BN5O3 — CID 58361543

About N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide

N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide (PubChem CID 58361543) has the molecular formula C30H46BN5O3 and a molecular weight of 535.54 g/mol. Its IUPAC name is N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 58361543
• Molecular Formula: C30H46BN5O3
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.37
• IUPAC Name: N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(C)(CCCCCCN)CN1C
• InChI: InChI=1S/C30H46BN5O3/c1-23(2)18-25(31-36(4)22-30(3,39-31)14-10-5-6-11-15-32)20-28(37)26(19-24-12-8-7-9-13-24)35-29(38)27-21-33-16-17-34-27/h7-9,12-13,16-17,21,23,25-26H,5-6,10-11,14-15,18-20,22,32H2,1-4H3,(H,35,38)/t25-,26+,30?/m1/s1
• InChIKey: IVQRVBNOVIWDQG-UFZRHRTKSA-N
• XLogP: 4.31
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide (CID 58361543) is N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(C)(CCCCCCN)CN1C.

What is the InChIKey of N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The InChIKey is IVQRVBNOVIWDQG-UFZRHRTKSA-N. The full InChI is InChI=1S/C30H46BN5O3/c1-23(2)18-25(31-36(4)22-30(3,39-31)14-10-5-6-11-15-32)20-28(37)26(19-24-12-8-7-9-13-24)35-29(38)27-21-33-16-17-34-27/h7-9,12-13,16-17,21,23,25-26H,5-6,10-11,14-15,18-20,22,32H2,1-4H3,(H,35,38)/t25-,26+,30?/m1/s1.

What are the key properties of N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide has a molecular weight of 535.54 g/mol, XLogP of 4.31, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58361543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).