[2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate

C48H71N6O10+ — CID 172916659

About [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate

[2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 172916659) has the molecular formula C48H71N6O10+ and a molecular weight of 892.13 g/mol. Its IUPAC name is [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 172916659
• Molecular Formula: C48H71N6O10+
• Molecular Weight: 892.13 g/mol
• Exact Mass: 891.52
• IUPAC Name: [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CO/N=C/c1cc(C[N+]2(CC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)ccc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C48H70N6O10/c1-31(2)24-38(42(56)48(9)30-63-48)52-43(57)33(5)50-45(59)39(25-32(3)4)53-44(58)37(18-16-34-14-12-11-13-15-34)51-41(55)29-54(20-22-62-23-21-54)28-35-17-19-40(36(26-35)27-49-61-10)64-46(60)47(6,7)8/h11-15,17,19,26-27,31-33,37-39H,16,18,20-25,28-30H2,1-10H3,(H3-,50,51,52,53,55,57,58,59)/p+1/b49-27+/t33-,37-,38-,39-,48+/m0/s1
• InChIKey: CCJNHCOZHOQGKT-SYJMLOSXSA-O
• XLogP: 4.01
• TPSA: 203.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.13
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
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 [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate (CID 172916659) is [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate is CO/N=C/c1cc(C[N+]2(CC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)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 [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is CCJNHCOZHOQGKT-SYJMLOSXSA-O. The full InChI is InChI=1S/C48H70N6O10/c1-31(2)24-38(42(56)48(9)30-63-48)52-43(57)33(5)50-45(59)39(25-32(3)4)53-44(58)37(18-16-34-14-12-11-13-15-34)51-41(55)29-54(20-22-62-23-21-54)28-35-17-19-40(36(26-35)27-49-61-10)64-46(60)47(6,7)8/h11-15,17,19,26-27,31-33,37-39H,16,18,20-25,28-30H2,1-10H3,(H3-,50,51,52,53,55,57,58,59)/p+1/b49-27+/t33-,37-,38-,39-,48+/m0/s1.

What are the key properties of [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

[2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 892.13 g/mol, XLogP of 4.01, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172916659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).