[4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate

C43H67N8O10+ — CID 155354598

About [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate

[4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate (PubChem CID 155354598) has the molecular formula C43H67N8O10+ and a molecular weight of 856.05 g/mol. Its IUPAC name is [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate.

Molecular Properties

• Compound Name: [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate
• PubChem CID: 155354598
• Molecular Formula: C43H67N8O10+
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.50
• IUPAC Name: [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate
• SMILES: CCCCCCCC(=O)Oc1ccc(C[N+]2(CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc1OCc1cn[nH]n1
• InChI: InChI=1S/C43H66N8O10/c1-7-8-9-10-11-12-40(55)61-35-14-13-31(21-36(35)59-27-32-22-46-50-49-32)25-51(15-17-58-18-16-51)26-39(54)44-23-37(52)48-34(20-30(4)5)42(57)45-24-38(53)47-33(19-29(2)3)41(56)43(6)28-60-43/h13-14,21-22,29-30,33-34H,7-12,15-20,23-28H2,1-6H3,(H4-,44,45,46,47,48,49,50,52,53,54,57)/p+1/t33-,34-,43+/m0/s1
• InChIKey: AFQSSTNQPKMEKB-VEADMKTPSA-O
• XLogP: 2.65
• TPSA: 232.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate?

The IUPAC name of [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate (CID 155354598) is [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate.

What is the SMILES notation for [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate?

The canonical SMILES for [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(C[N+]2(CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc1OCc1cn[nH]n1.

What is the InChIKey of [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate?

The InChIKey is AFQSSTNQPKMEKB-VEADMKTPSA-O. The full InChI is InChI=1S/C43H66N8O10/c1-7-8-9-10-11-12-40(55)61-35-14-13-31(21-36(35)59-27-32-22-46-50-49-32)25-51(15-17-58-18-16-51)26-39(54)44-23-37(52)48-34(20-30(4)5)42(57)45-24-38(53)47-33(19-29(2)3)41(56)43(6)28-60-43/h13-14,21-22,29-30,33-34H,7-12,15-20,23-28H2,1-6H3,(H4-,44,45,46,47,48,49,50,52,53,54,57)/p+1/t33-,34-,43+/m0/s1.

What are the key properties of [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate?

[4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate has a molecular weight of 856.05 g/mol, XLogP of 2.65, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-(2H-triazol-4-ylmethoxy)phenyl] octanoate is sourced from PubChem (CID 155354598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).