[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]phenyl] 3-(2H-triazol-4-yl)propanoate

C37H55N8O9+ — CID 134212866

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]phenyl] 3-(2H-triazol-4-yl)propanoate

[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]phenyl] 3-(2H-triazol-4-yl)propanoate (PubChem CID 134212866) has the molecular formula C37H55N8O9+ and a molecular weight of 755.89 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]phenyl] 3-(2H-triazol-4-yl)propanoate.

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]phenyl] 3-(2H-triazol-4-yl)propanoate
• PubChem CID: 134212866
• Molecular Formula: C37H55N8O9+
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.41
• 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]phenyl] 3-(2H-triazol-4-yl)propanoate
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)C[N+]1(Cc2ccc(OC(=O)CCc3cn[nH]n3)cc2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C37H54N8O9/c1-24(2)16-29(35(50)37(5)23-53-37)41-32(47)20-39-36(51)30(17-25(3)4)42-31(46)19-38-33(48)22-45(12-14-52-15-13-45)21-26-6-9-28(10-7-26)54-34(49)11-8-27-18-40-44-43-27/h6-7,9-10,18,24-25,29-30H,8,11-17,19-23H2,1-5H3,(H4-,38,39,40,41,42,43,44,46,47,48,51)/p+1/t29-,30-,37+/m0/s1
• InChIKey: MKEUMWIYKHRENI-ARXPFEJDSA-O
• XLogP: 0.34
• TPSA: 223.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[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]phenyl] 3-(2H-triazol-4-yl)propanoate?

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]phenyl] 3-(2H-triazol-4-yl)propanoate (CID 134212866) 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]phenyl] 3-(2H-triazol-4-yl)propanoate.

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]phenyl] 3-(2H-triazol-4-yl)propanoate?

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]phenyl] 3-(2H-triazol-4-yl)propanoate is CC(C)C[C@H](NC(=O)CNC(=O)C[N+]1(Cc2ccc(OC(=O)CCc3cn[nH]n3)cc2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

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]phenyl] 3-(2H-triazol-4-yl)propanoate?

The InChIKey is MKEUMWIYKHRENI-ARXPFEJDSA-O. The full InChI is InChI=1S/C37H54N8O9/c1-24(2)16-29(35(50)37(5)23-53-37)41-32(47)20-39-36(51)30(17-25(3)4)42-31(46)19-38-33(48)22-45(12-14-52-15-13-45)21-26-6-9-28(10-7-26)54-34(49)11-8-27-18-40-44-43-27/h6-7,9-10,18,24-25,29-30H,8,11-17,19-23H2,1-5H3,(H4-,38,39,40,41,42,43,44,46,47,48,51)/p+1/t29-,30-,37+/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]phenyl] 3-(2H-triazol-4-yl)propanoate?

[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]phenyl] 3-(2H-triazol-4-yl)propanoate has a molecular weight of 755.89 g/mol, XLogP of 0.34, 21 rotatable bonds, 5 hydrogen bond donors, and 11 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]phenyl] 3-(2H-triazol-4-yl)propanoate is sourced from PubChem (CID 134212866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).