N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C40H51F3N6O8 — CID 21017095

About N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 21017095) has the molecular formula C40H51F3N6O8 and a molecular weight of 800.88 g/mol. Its IUPAC name is N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 21017095
• Molecular Formula: C40H51F3N6O8
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.37
• IUPAC Name: N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(F)c1
• InChI: InChI=1S/C40H51F3N6O8/c1-5-11-28(34(51)38(55)45-20-30(50)47-32(35(44)52)23-14-9-15-24(41)18-23)46-36(53)29-19-25(57-40(2,3)4)21-49(29)39(56)33(22-12-7-6-8-13-22)48-37(54)31-26(42)16-10-17-27(31)43/h9-10,14-18,22,25,28-29,32-33H,5-8,11-13,19-21H2,1-4H3,(H2,44,52)(H,45,55)(H,46,53)(H,47,50)(H,48,54)
• InChIKey: MZVYTQVVZAWYGE-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
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-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 21017095) is N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(F)c1.

What is the InChIKey of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is MZVYTQVVZAWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3N6O8/c1-5-11-28(34(51)38(55)45-20-30(50)47-32(35(44)52)23-14-9-15-24(41)18-23)46-36(53)29-19-25(57-40(2,3)4)21-49(29)39(56)33(22-12-7-6-8-13-22)48-37(54)31-26(42)16-10-17-27(31)43/h9-10,14-18,22,25,28-29,32-33H,5-8,11-13,19-21H2,1-4H3,(H2,44,52)(H,45,55)(H,46,53)(H,47,50)(H,48,54).

What are the key properties of N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 800.88 g/mol, XLogP of 2.88, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[2-amino-1-(3-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21017095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).