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

C38H49F3N6O7 — CID 143208004

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

N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143208004) has the molecular formula C38H49F3N6O7 and a molecular weight of 758.84 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 143208004
• Molecular Formula: C38H49F3N6O7
• Molecular Weight: 758.84 g/mol
• Exact Mass: 758.36
• IUPAC Name: N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2C(F)(F)F)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(C)=O
• InChI: InChI=1S/C38H49F3N6O7/c1-6-12-26(31(49)22(2)48)44-34(51)28-19-24(54-29-16-11-10-15-25(29)38(39,40)41)21-47(28)36(53)32(37(3,4)5)46-35(52)30(23-13-8-7-9-14-23)45-33(50)27-20-42-17-18-43-27/h10-11,15-18,20,23-24,26,28,30,32H,6-9,12-14,19,21H2,1-5H3,(H,44,51)(H,45,50)(H,46,52)/t24-,26+,28+,30?,32-/m1/s1
• InChIKey: SXBKVIGNBXYHQL-QVZNTKPESA-N
• XLogP: 4.20
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.84
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143208004) is N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2C(F)(F)F)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(C)=O.

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

The InChIKey is SXBKVIGNBXYHQL-QVZNTKPESA-N. The full InChI is InChI=1S/C38H49F3N6O7/c1-6-12-26(31(49)22(2)48)44-34(51)28-19-24(54-29-16-11-10-15-25(29)38(39,40)41)21-47(28)36(53)32(37(3,4)5)46-35(52)30(23-13-8-7-9-14-23)45-33(50)27-20-42-17-18-43-27/h10-11,15-18,20,23-24,26,28,30,32H,6-9,12-14,19,21H2,1-5H3,(H,44,51)(H,45,50)(H,46,52)/t24-,26+,28+,30?,32-/m1/s1.

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

N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 758.84 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-4-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).