N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C38H51BrN8O6 — CID 89298331

About N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 89298331) has the molecular formula C38H51BrN8O6 and a molecular weight of 795.78 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 89298331
• Molecular Formula: C38H51BrN8O6
• Molecular Weight: 795.78 g/mol
• Exact Mass: 794.31
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(Cc2ccc(Br)cn2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C=O)C1
• InChI: InChI=1S/C38H51BrN8O6/c1-38(2,3)33(45-36(52)32(25-10-5-4-6-11-25)44-34(50)29-20-40-14-15-41-29)37(53)47-17-16-46(21-27-13-12-26(39)19-42-27)30(22-47)35(51)43-28(31(49)23-48)18-24-8-7-9-24/h12-15,19-20,23-25,28,30,32-33H,4-11,16-18,21-22H2,1-3H3,(H,43,51)(H,44,50)(H,45,52)/t28?,30-,32+,33-/m1/s1
• InChIKey: JWYLAHHDFADCGU-LXWJKKPFSA-N
• XLogP: 3.00
• TPSA: 183.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.78
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 89298331) is N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CCN(Cc2ccc(Br)cn2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C=O)C1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is JWYLAHHDFADCGU-LXWJKKPFSA-N. The full InChI is InChI=1S/C38H51BrN8O6/c1-38(2,3)33(45-36(52)32(25-10-5-4-6-11-25)44-34(50)29-20-40-14-15-41-29)37(53)47-17-16-46(21-27-13-12-26(39)19-42-27)30(22-47)35(51)43-28(31(49)23-48)18-24-8-7-9-24/h12-15,19-20,23-25,28,30,32-33H,4-11,16-18,21-22H2,1-3H3,(H,43,51)(H,44,50)(H,45,52)/t28?,30-,32+,33-/m1/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?

N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 795.78 g/mol, XLogP of 3.00, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3R)-4-[(5-bromo-2-pyridinyl)methyl]-3-[(1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89298331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).