[4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate

C54H73N8O10+ — CID 163957051

About [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate

[4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate (PubChem CID 163957051) has the molecular formula C54H73N8O10+ and a molecular weight of 994.22 g/mol. Its IUPAC name is [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate
• PubChem CID: 163957051
• Molecular Formula: C54H73N8O10+
• Molecular Weight: 994.22 g/mol
• Exact Mass: 993.54
• IUPAC Name: [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C[N+]2(CC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc1OCc1cn(C)nn1
• InChI: InChI=1S/C54H72N8O10/c1-36(2)18-21-44(52(67)58-46(29-40-16-12-9-13-17-40)53(68)57-45(28-37(3)4)50(65)54(6)35-71-54)56-51(66)43(22-19-39-14-10-8-11-15-39)55-49(64)33-62(24-26-69-27-25-62)32-41-20-23-47(72-38(5)63)48(30-41)70-34-42-31-61(7)60-59-42/h8-17,20,23,30-31,36-37,43-46H,18-19,21-22,24-29,32-35H2,1-7H3,(H3-,55,56,57,58,64,66,67,68)/p+1/t43-,44-,45-,46-,54+/m0/s1
• InChIKey: DDFLRUZQRYGSME-KNDFBSBJSA-O
• XLogP: 4.32
• TPSA: 221.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.22
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate?

The IUPAC name of [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate (CID 163957051) is [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate.

What is the SMILES notation for [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate?

The canonical SMILES for [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate is CC(=O)Oc1ccc(C[N+]2(CC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc1OCc1cn(C)nn1.

What is the InChIKey of [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate?

The InChIKey is DDFLRUZQRYGSME-KNDFBSBJSA-O. The full InChI is InChI=1S/C54H72N8O10/c1-36(2)18-21-44(52(67)58-46(29-40-16-12-9-13-17-40)53(68)57-45(28-37(3)4)50(65)54(6)35-71-54)56-51(66)43(22-19-39-14-10-8-11-15-39)55-49(64)33-62(24-26-69-27-25-62)32-41-20-23-47(72-38(5)63)48(30-41)70-34-42-31-61(7)60-59-42/h8-17,20,23,30-31,36-37,43-46H,18-19,21-22,24-29,32-35H2,1-7H3,(H3-,55,56,57,58,64,66,67,68)/p+1/t43-,44-,45-,46-,54+/m0/s1.

What are the key properties of [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate?

[4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate has a molecular weight of 994.22 g/mol, XLogP of 4.32, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate is sourced from PubChem (CID 163957051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).