N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide

C30H41BN4O5 — CID 59855895

About N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide (PubChem CID 59855895) has the molecular formula C30H41BN4O5 and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
• PubChem CID: 59855895
• Molecular Formula: C30H41BN4O5
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.32
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnc(-c2ccccc2)cn1)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C30H41BN4O5/c1-17(2)12-25(31-39-24-14-20-13-23(29(20,4)5)30(24,6)40-31)34-28(38)26(18(3)36)35-27(37)22-16-32-21(15-33-22)19-10-8-7-9-11-19/h7-11,15-18,20,23-26,36H,12-14H2,1-6H3,(H,34,38)(H,35,37)/t18-,20-,23-,24-,25+,26+,30+/m1/s1
• InChIKey: DJBAMTQSWJITHY-FPRXPZFESA-N
• XLogP: 3.42
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide (CID 59855895) is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnc(-c2ccccc2)cn1)[C@@H](C)O)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide?

The InChIKey is DJBAMTQSWJITHY-FPRXPZFESA-N. The full InChI is InChI=1S/C30H41BN4O5/c1-17(2)12-25(31-39-24-14-20-13-23(29(20,4)5)30(24,6)40-31)34-28(38)26(18(3)36)35-27(37)22-16-32-21(15-33-22)19-10-8-7-9-11-19/h7-11,15-18,20,23-26,36H,12-14H2,1-6H3,(H,34,38)(H,35,37)/t18-,20-,23-,24-,25+,26+,30+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide?

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 59855895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).