5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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

C36H52BN5O6 — CID 170550356

About 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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 170550356) has the molecular formula C36H52BN5O6 and a molecular weight of 661.65 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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: 170550356
• Molecular Formula: C36H52BN5O6
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.40
• IUPAC Name: 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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: COc1cccc(CC2(C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)CC(CNC(=O)c3cc(C)nn3C(C)C)=NO2)c1
• InChI: InChI=1S/C36H52BN5O6/c1-21(2)13-31(37-46-30-17-25-16-29(34(25,6)7)35(30,8)47-37)39-33(44)36(18-24-11-10-12-27(15-24)45-9)19-26(41-48-36)20-38-32(43)28-14-23(5)40-42(28)22(3)4/h10-12,14-15,21-22,25,29-31H,13,16-20H2,1-9H3,(H,38,43)(H,39,44)/t25-,29-,30+,31-,35-,36?/m0/s1
• InChIKey: HXCZPQBOKAMYQM-QKBYXKAESA-N
• XLogP: 5.07
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	5.07
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 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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 170550356) is 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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 COc1cccc(CC2(C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)CC(CNC(=O)c3cc(C)nn3C(C)C)=NO2)c1.

What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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 HXCZPQBOKAMYQM-QKBYXKAESA-N. The full InChI is InChI=1S/C36H52BN5O6/c1-21(2)13-31(37-46-30-17-25-16-29(34(25,6)7)35(30,8)47-37)39-33(44)36(18-24-11-10-12-27(15-24)45-9)19-26(41-48-36)20-38-32(43)28-14-23(5)40-42(28)22(3)4/h10-12,14-15,21-22,25,29-31H,13,16-20H2,1-9H3,(H,38,43)(H,39,44)/t25-,29-,30+,31-,35-,36?/m0/s1.

What are the key properties of 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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 661.65 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-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 170550356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).