[2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate

C55H75N5O12S — CID 146651280

About [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate

[2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate (PubChem CID 146651280) has the molecular formula C55H75N5O12S and a molecular weight of 1030.29 g/mol. Its IUPAC name is [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate.

Molecular Properties

• Compound Name: [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate
• PubChem CID: 146651280
• Molecular Formula: C55H75N5O12S
• Molecular Weight: 1030.29 g/mol
• Exact Mass: 1029.51
• IUPAC Name: [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate
• SMILES: C#CCCC(=O)Oc1c(C)cc(C[N+]2(CC(=O)NC(CCc3ccccc3)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc1C.CS(=O)(=O)[O-]
• InChI: InChI=1S/C54H71N5O9.CH4O3S/c1-9-10-21-48(61)68-49-38(6)30-42(31-39(49)7)33-59(24-26-66-27-25-59)34-47(60)55-43(23-22-40-17-13-11-14-18-40)51(63)57-45(29-37(4)5)52(64)58-46(32-41-19-15-12-16-20-41)53(65)56-44(28-36(2)3)50(62)54(8)35-67-54;1-5(2,3)4/h1,11-20,30-31,36-37,43-46H,10,21-29,32-35H2,2-8H3,(H3-,55,56,57,58,60,63,64,65);1H3,(H,2,3,4)/t43?,44?,45?,46?,54-;/m1./s1
• InChIKey: HYBKIGCFPMYVAJ-KXTVUXTCSA-N
• XLogP: 4.40
• TPSA: 238.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.29
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate?

The IUPAC name of [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate (CID 146651280) is [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate.

What is the SMILES notation for [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate?

The canonical SMILES for [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate is C#CCCC(=O)Oc1c(C)cc(C[N+]2(CC(=O)NC(CCc3ccccc3)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)cc1C.CS(=O)(=O)[O-].

What is the InChIKey of [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate?

The InChIKey is HYBKIGCFPMYVAJ-KXTVUXTCSA-N. The full InChI is InChI=1S/C54H71N5O9.CH4O3S/c1-9-10-21-48(61)68-49-38(6)30-42(31-39(49)7)33-59(24-26-66-27-25-59)34-47(60)55-43(23-22-40-17-13-11-14-18-40)51(63)57-45(29-37(4)5)52(64)58-46(32-41-19-15-12-16-20-41)53(65)56-44(28-36(2)3)50(62)54(8)35-67-54;1-5(2,3)4/h1,11-20,30-31,36-37,43-46H,10,21-29,32-35H2,2-8H3,(H3-,55,56,57,58,60,63,64,65);1H3,(H,2,3,4)/t43?,44?,45?,46?,54-;/m1./s1.

What are the key properties of [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate?

[2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate has a molecular weight of 1030.29 g/mol, XLogP of 4.40, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[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]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate is sourced from PubChem (CID 146651280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).