3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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

C38H54BN5O5 — CID 170550327

About 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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

3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 170550327) has the molecular formula C38H54BN5O5 and a molecular weight of 671.69 g/mol. Its IUPAC name is 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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: 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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: 170550327
• Molecular Formula: C38H54BN5O5
• Molecular Weight: 671.69 g/mol
• Exact Mass: 671.42
• IUPAC Name: 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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: Cc1cccc(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)nn3C3CCCC3)=NO2)c1
• InChI: InChI=1S/C38H54BN5O5/c1-23(2)15-33(39-47-32-19-27-18-31(36(27,5)6)37(32,7)48-39)41-35(46)38(20-26-12-10-11-24(3)16-26)21-28(43-49-38)22-40-34(45)30-17-25(4)42-44(30)29-13-8-9-14-29/h10-12,16-17,23,27,29,31-33H,8-9,13-15,18-22H2,1-7H3,(H,40,45)(H,41,46)/t27-,31-,32+,33-,37-,38?/m0/s1
• InChIKey: DVLMPBSNPXRHQJ-IENJVGJGSA-N
• XLogP: 5.90
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.69
LogP ≤ 5	5.90
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 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 170550327) is 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 Cc1cccc(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)nn3C3CCCC3)=NO2)c1.

What is the InChIKey of 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 DVLMPBSNPXRHQJ-IENJVGJGSA-N. The full InChI is InChI=1S/C38H54BN5O5/c1-23(2)15-33(39-47-32-19-27-18-31(36(27,5)6)37(32,7)48-39)41-35(46)38(20-26-12-10-11-24(3)16-26)21-28(43-49-38)22-40-34(45)30-17-25(4)42-44(30)29-13-8-9-14-29/h10-12,16-17,23,27,29,31-33H,8-9,13-15,18-22H2,1-7H3,(H,40,45)(H,41,46)/t27-,31-,32+,33-,37-,38?/m0/s1.

What are the key properties of 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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?

3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 671.69 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)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 170550327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).