5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide

C34H48BN5O5 — CID 170550326

About 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide

5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550326) has the molecular formula C34H48BN5O5 and a molecular weight of 617.60 g/mol. Its IUPAC name is 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 170550326
• Molecular Formula: C34H48BN5O5
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.37
• IUPAC Name: 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ccn(C(C)C)n2)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C34H48BN5O5/c1-21(2)15-29(35-43-28-17-24-16-27(32(24,5)6)33(28,7)44-35)37-31(42)34(18-23-11-9-8-10-12-23)19-25(39-45-34)20-36-30(41)26-13-14-40(38-26)22(3)4/h8-14,21-22,24,27-29H,15-20H2,1-7H3,(H,36,41)(H,37,42)/t24-,27-,28+,29-,33-,34?/m0/s1
• InChIKey: QNVCMMFNDQHHJL-CPGMETEPSA-N
• XLogP: 4.75
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	4.75
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-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide (CID 170550326) is 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide is CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2ccn(C(C)C)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-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide?

The InChIKey is QNVCMMFNDQHHJL-CPGMETEPSA-N. The full InChI is InChI=1S/C34H48BN5O5/c1-21(2)15-29(35-43-28-17-24-16-27(32(24,5)6)33(28,7)44-35)37-31(42)34(18-23-11-9-8-10-12-23)19-25(39-45-34)20-36-30(41)26-13-14-40(38-26)22(3)4/h8-14,21-22,24,27-29H,15-20H2,1-7H3,(H,36,41)(H,37,42)/t24-,27-,28+,29-,33-,34?/m0/s1.

What are the key properties of 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide?

5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).