2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C46H52F4N6O12 — CID 21016104

About 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 21016104) has the molecular formula C46H52F4N6O12 and a molecular weight of 956.94 g/mol. Its IUPAC name is 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• PubChem CID: 21016104
• Molecular Formula: C46H52F4N6O12
• Molecular Weight: 956.94 g/mol
• Exact Mass: 956.36
• IUPAC Name: 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• SMILES: CCCC(NC(=O)C1CC(OCc2ccccc2)CN1C(=O)C(CCCC(=O)OC(C)(C)C)NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C46H52F4N6O12/c1-5-13-27(39(59)43(63)52-21-30(57)55-38(40(51)60)25-16-10-7-11-17-25)53-41(61)29-20-26(67-23-24-14-8-6-9-15-24)22-56(29)44(64)28(18-12-19-31(58)68-46(2,3)4)54-42(62)32-33(45(65)66)35(48)37(50)36(49)34(32)47/h6-11,14-17,26-29,38H,5,12-13,18-23H2,1-4H3,(H2,51,60)(H,52,63)(H,53,61)(H,54,62)(H,55,57)(H,65,66)
• InChIKey: VULQXBQJMJNJGK-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 269.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.94
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 21016104) is 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

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

The canonical SMILES for 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is CCCC(NC(=O)C1CC(OCc2ccccc2)CN1C(=O)C(CCCC(=O)OC(C)(C)C)NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

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

The InChIKey is VULQXBQJMJNJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F4N6O12/c1-5-13-27(39(59)43(63)52-21-30(57)55-38(40(51)60)25-16-10-7-11-17-25)53-41(61)29-20-26(67-23-24-14-8-6-9-15-24)22-56(29)44(64)28(18-12-19-31(58)68-46(2,3)4)54-42(62)32-33(45(65)66)35(48)37(50)36(49)34(32)47/h6-11,14-17,26-29,38H,5,12-13,18-23H2,1-4H3,(H2,51,60)(H,52,63)(H,53,61)(H,54,62)(H,55,57)(H,65,66).

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

2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 956.94 g/mol, XLogP of 3.05, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 21016104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).