5-benzyl-3-[[(6-cyanopyridine-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

C34H42BN5O5 — CID 170550277

About 5-benzyl-3-[[(6-cyanopyridine-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-[[(6-cyanopyridine-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 170550277) has the molecular formula C34H42BN5O5 and a molecular weight of 611.55 g/mol. Its IUPAC name is 5-benzyl-3-[[(6-cyanopyridine-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-[[(6-cyanopyridine-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: 170550277
• Molecular Formula: C34H42BN5O5
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.33
• IUPAC Name: 5-benzyl-3-[[(6-cyanopyridine-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: CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cccc(C#N)n2)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C34H42BN5O5/c1-21(2)14-29(35-43-28-16-23-15-27(32(23,3)4)33(28,5)44-35)39-31(42)34(17-22-10-7-6-8-11-22)18-25(40-45-34)20-37-30(41)26-13-9-12-24(19-36)38-26/h6-13,21,23,27-29H,14-18,20H2,1-5H3,(H,37,41)(H,39,42)/t23-,27-,28+,29-,33-,34?/m0/s1
• InChIKey: JOVJBTNJUIAQFO-ASKQUCQESA-N
• XLogP: 4.24
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	4.24
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-[[(6-cyanopyridine-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-[[(6-cyanopyridine-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 170550277) is 5-benzyl-3-[[(6-cyanopyridine-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-[[(6-cyanopyridine-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-[[(6-cyanopyridine-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 CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2cccc(C#N)n2)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 5-benzyl-3-[[(6-cyanopyridine-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 JOVJBTNJUIAQFO-ASKQUCQESA-N. The full InChI is InChI=1S/C34H42BN5O5/c1-21(2)14-29(35-43-28-16-23-15-27(32(23,3)4)33(28,5)44-35)39-31(42)34(17-22-10-7-6-8-11-22)18-25(40-45-34)20-37-30(41)26-13-9-12-24(19-36)38-26/h6-13,21,23,27-29H,14-18,20H2,1-5H3,(H,37,41)(H,39,42)/t23-,27-,28+,29-,33-,34?/m0/s1.

What are the key properties of 5-benzyl-3-[[(6-cyanopyridine-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-[[(6-cyanopyridine-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 611.55 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[[(6-cyanopyridine-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 170550277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).