(4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C44H51F3N6O8 — CID 71178364

About (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 71178364) has the molecular formula C44H51F3N6O8 and a molecular weight of 848.92 g/mol. Its IUPAC name is (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 71178364
• Molecular Formula: C44H51F3N6O8
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.37
• IUPAC Name: (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)C1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1C(F)(F)F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C44H51F3N6O8/c1-2-14-33(38(55)42(59)49-24-35(54)51-36(39(48)56)28-17-8-4-9-18-28)50-41(58)34-23-30(61-26-27-15-6-3-7-16-27)25-53(34)43(60)37(29-19-10-5-11-20-29)52-40(57)31-21-12-13-22-32(31)44(45,46)47/h3-4,6-9,12-13,15-18,21-22,29-30,33-34,36-37H,2,5,10-11,14,19-20,23-26H2,1H3,(H2,48,56)(H,49,59)(H,50,58)(H,51,54)(H,52,57)/t30-,33?,34?,36?,37?/m1/s1
• InChIKey: CTHNMXKVAZJPOW-VKMKJVARSA-N
• XLogP: 3.88
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	3.88
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 (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 71178364) is (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CCCC(NC(=O)C1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1C(F)(F)F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is CTHNMXKVAZJPOW-VKMKJVARSA-N. The full InChI is InChI=1S/C44H51F3N6O8/c1-2-14-33(38(55)42(59)49-24-35(54)51-36(39(48)56)28-17-8-4-9-18-28)50-41(58)34-23-30(61-26-27-15-6-3-7-16-27)25-53(34)43(60)37(29-19-10-5-11-20-29)52-40(57)31-21-12-13-22-32(31)44(45,46)47/h3-4,6-9,12-13,15-18,21-22,29-30,33-34,36-37H,2,5,10-11,14,19-20,23-26H2,1H3,(H2,48,56)(H,49,59)(H,50,58)(H,51,54)(H,52,57)/t30-,33?,34?,36?,37?/m1/s1.

What are the key properties of (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 848.92 g/mol, XLogP of 3.88, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71178364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).