[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate

C41H70F3N7O11 — CID 118722669

About [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate

[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 118722669) has the molecular formula C41H70F3N7O11 and a molecular weight of 894.04 g/mol. Its IUPAC name is [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 118722669
• Molecular Formula: C41H70F3N7O11
• Molecular Weight: 894.04 g/mol
• Exact Mass: 893.51
• IUPAC Name: [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)[NH+](C)C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C39H69N7O9.C2HF3O2/c1-14-24(8)33(45(11)12)37(52)43-28(17-21(2)3)34(49)42-29(18-22(4)5)35(50)44-32(23(6)7)36(51)40-25(9)15-16-31(48)41-26(10)38(53)46-20-27(47)19-30(46)39(54)55-13;3-2(4,5)1(6)7/h15-16,21-30,32-33,47H,14,17-20H2,1-13H3,(H,40,51)(H,41,48)(H,42,49)(H,43,52)(H,44,50);(H,6,7)/b16-15+;/t24-,25-,26-,27-,28-,29-,30-,32-,33-;/m0./s1
• InChIKey: ZEESGJNKYZEFFZ-LAFKEHSDSA-N
• XLogP: -1.25
• TPSA: 256.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.04
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate (CID 118722669) is [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate is CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)[NH+](C)C.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is ZEESGJNKYZEFFZ-LAFKEHSDSA-N. The full InChI is InChI=1S/C39H69N7O9.C2HF3O2/c1-14-24(8)33(45(11)12)37(52)43-28(17-21(2)3)34(49)42-29(18-22(4)5)35(50)44-32(23(6)7)36(51)40-25(9)15-16-31(48)41-26(10)38(53)46-20-27(47)19-30(46)39(54)55-13;3-2(4,5)1(6)7/h15-16,21-30,32-33,47H,14,17-20H2,1-13H3,(H,40,51)(H,41,48)(H,42,49)(H,43,52)(H,44,50);(H,6,7)/b16-15+;/t24-,25-,26-,27-,28-,29-,30-,32-,33-;/m0./s1.

What are the key properties of [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate?

[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 894.04 g/mol, XLogP of -1.25, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118722669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).