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

C38H51FN8O6 — CID 24880732

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

N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 24880732) has the molecular formula C38H51FN8O6 and a molecular weight of 734.87 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)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)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 24880732
• Molecular Formula: C38H51FN8O6
• Molecular Weight: 734.87 g/mol
• Exact Mass: 734.39
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)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(c2ccc(F)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1
• InChI: InChI=1S/C38H51FN8O6/c1-38(2,3)32(45-36(52)30(24-10-5-4-6-11-24)44-34(50)28-21-41-16-17-42-28)37(53)46-18-19-47(26-14-12-25(39)13-15-26)29(22-46)35(51)43-27(31(48)33(40)49)20-23-8-7-9-23/h12-17,21,23-24,27,29-30,32H,4-11,18-20,22H2,1-3H3,(H2,40,49)(H,43,51)(H,44,50)(H,45,52)/t27?,29-,30+,32-/m1/s1
• InChIKey: HEPMDIODVPCTKG-YKWLXUGXSA-N
• XLogP: 2.27
• TPSA: 196.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.87
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)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)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 24880732) is N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)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)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)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)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)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(c2ccc(F)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1.

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

The InChIKey is HEPMDIODVPCTKG-YKWLXUGXSA-N. The full InChI is InChI=1S/C38H51FN8O6/c1-38(2,3)32(45-36(52)30(24-10-5-4-6-11-24)44-34(50)28-21-41-16-17-42-28)37(53)46-18-19-47(26-14-12-25(39)13-15-26)29(22-46)35(51)43-27(31(48)33(40)49)20-23-8-7-9-23/h12-17,21,23-24,27,29-30,32H,4-11,18-20,22H2,1-3H3,(H2,40,49)(H,43,51)(H,44,50)(H,45,52)/t27?,29-,30+,32-/m1/s1.

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

N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 734.87 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24880732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).