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

C40H52F3N7O6 — CID 59665693

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 59665693) has the molecular formula C40H52F3N7O6 and a molecular weight of 783.89 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 59665693
• Molecular Formula: C40H52F3N7O6
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.39
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H52F3N7O6/c1-5-10-29(32(51)37(55)46-26-15-16-26)47-34(52)28-22-50(21-27(28)24-13-9-14-25(19-24)40(41,42)43)38(56)33(39(2,3)4)49-36(54)31(23-11-7-6-8-12-23)48-35(53)30-20-44-17-18-45-30/h9,13-14,17-20,23,26-29,31,33H,5-8,10-12,15-16,21-22H2,1-4H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,28+,29-,31-,33+/m0/s1
• InChIKey: RDFNBSLAIRDOMJ-NVKREIOZSA-N
• XLogP: 4.08
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	4.08
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)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 59665693) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)C(=O)NC1CC1.

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

The InChIKey is RDFNBSLAIRDOMJ-NVKREIOZSA-N. The full InChI is InChI=1S/C40H52F3N7O6/c1-5-10-29(32(51)37(55)46-26-15-16-26)47-34(52)28-22-50(21-27(28)24-13-9-14-25(19-24)40(41,42)43)38(56)33(39(2,3)4)49-36(54)31(23-11-7-6-8-12-23)48-35(53)30-20-44-17-18-45-30/h9,13-14,17-20,23,26-29,31,33H,5-8,10-12,15-16,21-22H2,1-4H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,28+,29-,31-,33+/m0/s1.

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 783.89 g/mol, XLogP of 4.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(3S,4R)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59665693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).