methanesulfonate;[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-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 4-ethynylbenzoate

C51H67N5O12S — CID 90092382

About methanesulfonate;[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-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 4-ethynylbenzoate

methanesulfonate;[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-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 4-ethynylbenzoate (PubChem CID 90092382) has the molecular formula C51H67N5O12S and a molecular weight of 974.19 g/mol. Its IUPAC name is methanesulfonate;[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-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 4-ethynylbenzoate.

Molecular Properties

• Compound Name: methanesulfonate;[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-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 4-ethynylbenzoate
• PubChem CID: 90092382
• Molecular Formula: C51H67N5O12S
• Molecular Weight: 974.19 g/mol
• Exact Mass: 973.45
• IUPAC Name: methanesulfonate;[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-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 4-ethynylbenzoate
• SMILES: C#Cc1ccc(C(=O)OC[N+]2(CC(=O)N[C@@H](CCc3ccccc3)C(=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)cc1.CS(=O)(=O)[O-]
• InChI: InChI=1S/C50H63N5O9.CH4O3S/c1-7-36-18-21-39(22-19-36)49(61)63-33-55(24-26-62-27-25-55)31-44(56)51-40(23-20-37-14-10-8-11-15-37)46(58)53-42(29-35(4)5)47(59)54-43(30-38-16-12-9-13-17-38)48(60)52-41(28-34(2)3)45(57)50(6)32-64-50;1-5(2,3)4/h1,8-19,21-22,34-35,40-43H,20,23-33H2,2-6H3,(H3-,51,52,53,54,56,58,59,60);1H3,(H,2,3,4)/t40-,41-,42-,43-,50+;/m0./s1
• InChIKey: IVAGHCITZLSUPE-ZFFNOGAZSA-N
• XLogP: 3.06
• TPSA: 238.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.19
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 methanesulfonate;[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-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 4-ethynylbenzoate?

The IUPAC name of methanesulfonate;[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-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 4-ethynylbenzoate (CID 90092382) is methanesulfonate;[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-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 4-ethynylbenzoate.

What is the SMILES notation for methanesulfonate;[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-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 4-ethynylbenzoate?

The canonical SMILES for methanesulfonate;[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-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 4-ethynylbenzoate is C#Cc1ccc(C(=O)OC[N+]2(CC(=O)N[C@@H](CCc3ccccc3)C(=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)cc1.CS(=O)(=O)[O-].

What is the InChIKey of methanesulfonate;[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-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 4-ethynylbenzoate?

The InChIKey is IVAGHCITZLSUPE-ZFFNOGAZSA-N. The full InChI is InChI=1S/C50H63N5O9.CH4O3S/c1-7-36-18-21-39(22-19-36)49(61)63-33-55(24-26-62-27-25-55)31-44(56)51-40(23-20-37-14-10-8-11-15-37)46(58)53-42(29-35(4)5)47(59)54-43(30-38-16-12-9-13-17-38)48(60)52-41(28-34(2)3)45(57)50(6)32-64-50;1-5(2,3)4/h1,8-19,21-22,34-35,40-43H,20,23-33H2,2-6H3,(H3-,51,52,53,54,56,58,59,60);1H3,(H,2,3,4)/t40-,41-,42-,43-,50+;/m0./s1.

What are the key properties of methanesulfonate;[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-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 4-ethynylbenzoate?

methanesulfonate;[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-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 4-ethynylbenzoate has a molecular weight of 974.19 g/mol, XLogP of 3.06, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;[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-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 4-ethynylbenzoate is sourced from PubChem (CID 90092382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).