dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate

C37H54F3N5O8 — CID 118722675

About dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate

dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 118722675) has the molecular formula C37H54F3N5O8 and a molecular weight of 753.86 g/mol. Its IUPAC name is dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 118722675
• Molecular Formula: C37H54F3N5O8
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.39
• IUPAC Name: dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)[NH+](C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1CC(OCc2ccccc2)=CC1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H53N5O6.C2HF3O2/c1-22(2)17-28(37-34(44)29(18-23(3)4)38-35(45)32(24(5)6)39(8)9)33(43)36-25(7)15-16-30(41)40-20-27(19-31(40)42)46-21-26-13-11-10-12-14-26;3-2(4,5)1(6)7/h10-16,19,22-25,28-29,32H,17-18,20-21H2,1-9H3,(H,36,43)(H,37,44)(H,38,45);(H,6,7)/b16-15+;/t25-,28-,29-,32-;/m0./s1
• InChIKey: VPRYDLHBBWGTJD-ZFFYLYCPSA-N
• XLogP: 1.05
• TPSA: 178.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	1.05
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 dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate (CID 118722675) is dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)[NH+](C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1CC(OCc2ccccc2)=CC1=O.O=C([O-])C(F)(F)F.

What is the InChIKey of dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is VPRYDLHBBWGTJD-ZFFYLYCPSA-N. The full InChI is InChI=1S/C35H53N5O6.C2HF3O2/c1-22(2)17-28(37-34(44)29(18-23(3)4)38-35(45)32(24(5)6)39(8)9)33(43)36-25(7)15-16-30(41)40-20-27(19-31(40)42)46-21-26-13-11-10-12-14-26;3-2(4,5)1(6)7/h10-16,19,22-25,28-29,32H,17-18,20-21H2,1-9H3,(H,36,43)(H,37,44)(H,38,45);(H,6,7)/b16-15+;/t25-,28-,29-,32-;/m0./s1.

What are the key properties of dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate?

dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 753.86 g/mol, XLogP of 1.05, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(E,2S)-5-oxo-5-(5-oxo-3-phenylmethoxy-2H-pyrrol-1-yl)pent-3-en-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118722675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).