N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C39H50F3N7O6 — CID 25103323

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

N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 25103323) has the molecular formula C39H50F3N7O6 and a molecular weight of 769.87 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-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-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 25103323
• Molecular Formula: C39H50F3N7O6
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.38
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-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)N1CC(C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C39H50F3N7O6/c1-38(2,3)32(48-36(54)30(24-10-5-4-6-11-24)47-35(53)29-19-44-16-17-45-29)37(55)49-20-26(23-12-14-25(15-13-23)39(40,41)42)27(21-49)34(52)46-28(31(50)33(43)51)18-22-8-7-9-22/h12-17,19,22,24,26-28,30,32H,4-11,18,20-21H2,1-3H3,(H2,43,51)(H,46,52)(H,47,53)(H,48,54)/t26?,27?,28?,30-,32+/m0/s1
• InChIKey: QEACXQHAODHJAZ-GWWPRBHDSA-N
• XLogP: 3.68
• TPSA: 193.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-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-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 25103323) is N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-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-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-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-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-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)N1CC(C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(c2ccc(C(F)(F)F)cc2)C1.

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

The InChIKey is QEACXQHAODHJAZ-GWWPRBHDSA-N. The full InChI is InChI=1S/C39H50F3N7O6/c1-38(2,3)32(48-36(54)30(24-10-5-4-6-11-24)47-35(53)29-19-44-16-17-45-29)37(55)49-20-26(23-12-14-25(15-13-23)39(40,41)42)27(21-49)34(52)46-28(31(50)33(43)51)18-22-8-7-9-22/h12-17,19,22,24,26-28,30,32H,4-11,18,20-21H2,1-3H3,(H2,43,51)(H,46,52)(H,47,53)(H,48,54)/t26?,27?,28?,30-,32+/m0/s1.

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

N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 769.87 g/mol, XLogP of 3.68, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 25103323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).