[2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate

C54H74N5O10+ — CID 146421293

About [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate

[2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 146421293) has the molecular formula C54H74N5O10+ and a molecular weight of 953.21 g/mol. Its IUPAC name is [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 146421293
• Molecular Formula: C54H74N5O10+
• Molecular Weight: 953.21 g/mol
• Exact Mass: 952.54
• IUPAC Name: [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
• SMILES: Cc1cc(C[N+]2(C(CCc3ccccc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc(C=O)c1OC(=O)C(C)(C)C
• InChI: InChI=1S/C54H73N5O10/c1-35(2)26-42(48(62)54(9)34-68-54)57-50(64)44(30-39-18-14-11-15-19-39)58-49(63)43(27-36(3)4)56-46(61)31-55-51(65)45(21-20-38-16-12-10-13-17-38)59(22-24-67-25-23-59)32-40-28-37(5)47(41(29-40)33-60)69-52(66)53(6,7)8/h10-19,28-29,33,35-36,42-45H,20-27,30-32,34H2,1-9H3,(H3-,55,56,57,58,61,63,64,65)/p+1/t42-,43-,44-,45?,54+/m0/s1
• InChIKey: QCCYABYGZGSAJX-QRQIUMRDSA-O
• XLogP: 5.37
• TPSA: 198.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.21
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate (CID 146421293) is [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate is Cc1cc(C[N+]2(C(CCc3ccccc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc(C=O)c1OC(=O)C(C)(C)C.

What is the InChIKey of [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is QCCYABYGZGSAJX-QRQIUMRDSA-O. The full InChI is InChI=1S/C54H73N5O10/c1-35(2)26-42(48(62)54(9)34-68-54)57-50(64)44(30-39-18-14-11-15-19-39)58-49(63)43(27-36(3)4)56-46(61)31-55-51(65)45(21-20-38-16-12-10-13-17-38)59(22-24-67-25-23-59)32-40-28-37(5)47(41(29-40)33-60)69-52(66)53(6,7)8/h10-19,28-29,33,35-36,42-45H,20-27,30-32,34H2,1-9H3,(H3-,55,56,57,58,61,63,64,65)/p+1/t42-,43-,44-,45?,54+/m0/s1.

What are the key properties of [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?

[2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 953.21 g/mol, XLogP of 5.37, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-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-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146421293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).