[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate

C34H56F3N5O8 — CID 118722672

About [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate

[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 118722672) has the molecular formula C34H56F3N5O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 118722672
• Molecular Formula: C34H56F3N5O8
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.41
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)[NH+](C)C)[C@H]1C(C)C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H55N5O6.C2HF3O2/c1-18(2)15-23(34-31(41)24(16-19(3)4)35-32(42)29(21(7)8)36(10)11)30(40)33-22(9)13-14-26(38)37-27(39)17-25(43-12)28(37)20(5)6;3-2(4,5)1(6)7/h13-14,17-24,28-29H,15-16H2,1-12H3,(H,33,40)(H,34,41)(H,35,42);(H,6,7)/b14-13+;/t22-,23-,24-,28-,29-;/m0./s1
• InChIKey: PCXSXQFEQQSLGX-ZKIFXGEKSA-N
• XLogP: 0.50
• TPSA: 178.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate (CID 118722672) is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)[NH+](C)C)[C@H]1C(C)C.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is PCXSXQFEQQSLGX-ZKIFXGEKSA-N. The full InChI is InChI=1S/C32H55N5O6.C2HF3O2/c1-18(2)15-23(34-31(41)24(16-19(3)4)35-32(42)29(21(7)8)36(10)11)30(40)33-22(9)13-14-26(38)37-27(39)17-25(43-12)28(37)20(5)6;3-2(4,5)1(6)7/h13-14,17-24,28-29H,15-16H2,1-12H3,(H,33,40)(H,34,41)(H,35,42);(H,6,7)/b14-13+;/t22-,23-,24-,28-,29-;/m0./s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 719.84 g/mol, XLogP of 0.50, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118722672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).