[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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

C40H57F3N6O8 — CID 118722674

About [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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 118722674) has the molecular formula C40H57F3N6O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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: 118722674
• Molecular Formula: C40H57F3N6O8
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.42
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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]1Cc1c[nH]c2ccccc12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C38H56N6O6.C2HF3O2/c1-22(2)17-29(41-37(48)30(18-23(3)4)42-38(49)35(24(5)6)43(8)9)36(47)40-25(7)15-16-33(45)44-31(32(50-10)20-34(44)46)19-26-21-39-28-14-12-11-13-27(26)28;3-2(4,5)1(6)7/h11-16,20-25,29-31,35,39H,17-19H2,1-10H3,(H,40,47)(H,41,48)(H,42,49);(H,6,7)/b16-15+;/t25-,29-,30-,31-,35-;/m0./s1
• InChIKey: FOJRDKJOMKTMMK-JIQKKVDDSA-N
• XLogP: 1.57
• TPSA: 194.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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 118722674) is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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]1Cc1c[nH]c2ccccc12.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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 FOJRDKJOMKTMMK-JIQKKVDDSA-N. The full InChI is InChI=1S/C38H56N6O6.C2HF3O2/c1-22(2)17-29(41-37(48)30(18-23(3)4)42-38(49)35(24(5)6)43(8)9)36(47)40-25(7)15-16-33(45)44-31(32(50-10)20-34(44)46)19-26-21-39-28-14-12-11-13-27(26)28;3-2(4,5)1(6)7/h11-16,20-25,29-31,35,39H,17-19H2,1-10H3,(H,40,47)(H,41,48)(H,42,49);(H,6,7)/b16-15+;/t25-,29-,30-,31-,35-;/m0./s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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 806.92 g/mol, XLogP of 1.57, 17 rotatable bonds, 5 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)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-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 118722674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).