[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate

C56H77N4O10+ — CID 172921716

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 172921716) has the molecular formula C56H77N4O10+ and a molecular weight of 966.25 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 172921716
• Molecular Formula: C56H77N4O10+
• Molecular Weight: 966.25 g/mol
• Exact Mass: 965.56
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CO/N=C/c1cc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)ccc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C56H76N4O10/c1-38(2)28-47(49(62)33-44(30-41-18-14-11-15-19-41)53(65)59-48(29-39(3)4)51(63)56(8)37-69-56)58-52(64)43(22-20-40-16-12-10-13-17-40)32-46(61)36-60(24-26-68-27-25-60)35-42-21-23-50(45(31-42)34-57-67-9)70-54(66)55(5,6)7/h10-19,21,23,31,34,38-39,43-44,47-48H,20,22,24-30,32-33,35-37H2,1-9H3,(H-,58,59,64,65)/p+1/b57-34+/t43-,44-,47+,48+,56-/m1/s1
• InChIKey: ZBKFRYDBGQVKGS-IBCNGRSSSA-O
• XLogP: 7.41
• TPSA: 179.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.25
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate (CID 172921716) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate is CO/N=C/c1cc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)ccc1OC(=O)C(C)(C)C.

What is the InChIKey of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ZBKFRYDBGQVKGS-IBCNGRSSSA-O. The full InChI is InChI=1S/C56H76N4O10/c1-38(2)28-47(49(62)33-44(30-41-18-14-11-15-19-41)53(65)59-48(29-39(3)4)51(63)56(8)37-69-56)58-52(64)43(22-20-40-16-12-10-13-17-40)32-46(61)36-60(24-26-68-27-25-60)35-42-21-23-50(45(31-42)34-57-67-9)70-54(66)55(5,6)7/h10-19,21,23,31,34,38-39,43-44,47-48H,20,22,24-30,32-33,35-37H2,1-9H3,(H-,58,59,64,65)/p+1/b57-34+/t43-,44-,47+,48+,56-/m1/s1.

What are the key properties of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 966.25 g/mol, XLogP of 7.41, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172921716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).