4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid

C41H49ClF4N6O10 — CID 21016500

About 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid

4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 21016500) has the molecular formula C41H49ClF4N6O10 and a molecular weight of 897.32 g/mol. Its IUPAC name is 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid
• PubChem CID: 21016500
• Molecular Formula: C41H49ClF4N6O10
• Molecular Weight: 897.32 g/mol
• Exact Mass: 896.31
• IUPAC Name: 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid
• SMILES: CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)c1c(F)c(F)c(C(=O)O)c(F)c1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(Cl)c1
• InChI: InChI=1S/C41H49ClF4N6O10/c1-5-10-23(34(54)38(58)48-17-25(53)50-32(35(47)55)20-13-9-14-21(42)15-20)49-36(56)24-16-22(62-41(2,3)4)18-52(24)39(59)33(19-11-7-6-8-12-19)51-37(57)26-28(43)30(45)27(40(60)61)31(46)29(26)44/h9,13-15,19,22-24,32-33H,5-8,10-12,16-18H2,1-4H3,(H2,47,55)(H,48,58)(H,49,56)(H,50,53)(H,51,57)(H,60,61)
• InChIKey: NHRFAJZOZDBVCU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.32
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid?

The IUPAC name of 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid (CID 21016500) is 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid is CCCC(NC(=O)C1CC(OC(C)(C)C)CN1C(=O)C(NC(=O)c1c(F)c(F)c(C(=O)O)c(F)c1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(Cl)c1.

What is the InChIKey of 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid?

The InChIKey is NHRFAJZOZDBVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClF4N6O10/c1-5-10-23(34(54)38(58)48-17-25(53)50-32(35(47)55)20-13-9-14-21(42)15-20)49-36(56)24-16-22(62-41(2,3)4)18-52(24)39(59)33(19-11-7-6-8-12-19)51-37(57)26-28(43)30(45)27(40(60)61)31(46)29(26)44/h9,13-15,19,22-24,32-33H,5-8,10-12,16-18H2,1-4H3,(H2,47,55)(H,48,58)(H,49,56)(H,50,53)(H,51,57)(H,60,61).

What are the key properties of 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid?

4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 897.32 g/mol, XLogP of 3.37, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[[1-[[2-[[2-amino-1-(3-chlorophenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 21016500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).