[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate

C57H78N4O14S — CID 172938422

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate (PubChem CID 172938422) has the molecular formula C57H78N4O14S and a molecular weight of 1075.33 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate
• PubChem CID: 172938422
• Molecular Formula: C57H78N4O14S
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.52
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate
• SMILES: CCC(=O)CO/N=C/c1cc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)ccc1OC(C)=O.CS(=O)(=O)[O-]
• InChI: InChI=1S/C56H74N4O11.CH4O3S/c1-8-47(62)36-70-57-33-46-30-43(20-22-52(46)71-40(6)61)34-60(23-25-68-26-24-60)35-48(63)31-44(21-19-41-15-11-9-12-16-41)54(66)58-49(27-38(2)3)51(64)32-45(29-42-17-13-10-14-18-42)55(67)59-50(28-39(4)5)53(65)56(7)37-69-56;1-5(2,3)4/h9-18,20,22,30,33,38-39,44-45,49-50H,8,19,21,23-29,31-32,34-37H2,1-7H3,(H-,58,59,66,67);1H3,(H,2,3,4)/b57-33+;/t44-,45-,49+,50+,56-;/m1./s1
• InChIKey: UNTKFVJAZPHFII-WTEVWBRGSA-N
• XLogP: 5.90
• TPSA: 253.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.33
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate?

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate (CID 172938422) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate is CCC(=O)CO/N=C/c1cc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)ccc1OC(C)=O.CS(=O)(=O)[O-].

What is the InChIKey of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate?

The InChIKey is UNTKFVJAZPHFII-WTEVWBRGSA-N. The full InChI is InChI=1S/C56H74N4O11.CH4O3S/c1-8-47(62)36-70-57-33-46-30-43(20-22-52(46)71-40(6)61)34-60(23-25-68-26-24-60)35-48(63)31-44(21-19-41-15-11-9-12-16-41)54(66)58-49(27-38(2)3)51(64)32-45(29-42-17-13-10-14-18-42)55(67)59-50(28-39(4)5)53(65)56(7)37-69-56;1-5(2,3)4/h9-18,20,22,30,33,38-39,44-45,49-50H,8,19,21,23-29,31-32,34-37H2,1-7H3,(H-,58,59,66,67);1H3,(H,2,3,4)/b57-33+;/t44-,45-,49+,50+,56-;/m1./s1.

What are the key properties of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate?

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate has a molecular weight of 1075.33 g/mol, XLogP of 5.90, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate is sourced from PubChem (CID 172938422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).