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

C32H43BN6O5 — CID 170550073

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

3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550073) has the molecular formula C32H43BN6O5 and a molecular weight of 602.55 g/mol. Its IUPAC name is 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 170550073
• Molecular Formula: C32H43BN6O5
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.34
• IUPAC Name: 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2nccnc2N)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H43BN6O5/c1-19(2)13-25(33-42-24-15-21-14-23(30(21,3)4)31(24,5)43-33)38-29(41)32(16-20-9-7-6-8-10-20)17-22(39-44-32)18-37-28(40)26-27(34)36-12-11-35-26/h6-12,19,21,23-25H,13-18H2,1-5H3,(H2,34,36)(H,37,40)(H,38,41)/t21-,23-,24+,25-,31-,32?/m0/s1
• InChIKey: UWTSJWWHDDIMBB-DNXVNPPDSA-N
• XLogP: 3.34
• TPSA: 150.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
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 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide (CID 170550073) is 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide is CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2nccnc2N)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide?

The InChIKey is UWTSJWWHDDIMBB-DNXVNPPDSA-N. The full InChI is InChI=1S/C32H43BN6O5/c1-19(2)13-25(33-42-24-15-21-14-23(30(21,3)4)31(24,5)43-33)38-29(41)32(16-20-9-7-6-8-10-20)17-22(39-44-32)18-37-28(40)26-27(34)36-12-11-35-26/h6-12,19,21,23-25H,13-18H2,1-5H3,(H2,34,36)(H,37,40)(H,38,41)/t21-,23-,24+,25-,31-,32?/m0/s1.

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

3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 602.55 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-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]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).