5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide

C33H44BN5O5 — CID 170550152

About 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide

5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550152) has the molecular formula C33H44BN5O5 and a molecular weight of 601.56 g/mol. Its IUPAC name is 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 170550152
• Molecular Formula: C33H44BN5O5
• Molecular Weight: 601.56 g/mol
• Exact Mass: 601.34
• IUPAC Name: 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
• SMILES: Cc1cnc(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C2)cn1
• InChI: InChI=1S/C33H44BN5O5/c1-20(2)12-28(34-42-27-14-23-13-26(31(23,4)5)32(27,6)43-34)38-30(41)33(15-22-10-8-7-9-11-22)16-24(39-44-33)18-37-29(40)25-19-35-21(3)17-36-25/h7-11,17,19-20,23,26-28H,12-16,18H2,1-6H3,(H,37,40)(H,38,41)/t23-,26-,27+,28-,32-,33?/m0/s1
• InChIKey: JFSQIFCRLGQXJV-DXEQYYGRSA-N
• XLogP: 4.07
• TPSA: 124.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	4.07
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 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide (CID 170550152) is 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide is Cc1cnc(C(=O)NCC2=NOC(Cc3ccccc3)(C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C2)cn1.

What is the InChIKey of 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

The InChIKey is JFSQIFCRLGQXJV-DXEQYYGRSA-N. The full InChI is InChI=1S/C33H44BN5O5/c1-20(2)12-28(34-42-27-14-23-13-26(31(23,4)5)32(27,6)43-34)38-30(41)33(15-22-10-8-7-9-11-22)16-24(39-44-33)18-37-29(40)25-19-35-21(3)17-36-25/h7-11,17,19-20,23,26-28H,12-16,18H2,1-6H3,(H,37,40)(H,38,41)/t23-,26-,27+,28-,32-,33?/m0/s1.

What are the key properties of 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 601.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).