[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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate

C57H78N4O10 — CID 172959558

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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate

[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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 172959558) has the molecular formula C57H78N4O10 and a molecular weight of 979.27 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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate.

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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 172959558
• Molecular Formula: C57H78N4O10
• Molecular Weight: 979.27 g/mol
• Exact Mass: 978.57
• 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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CO/N=C(\C)c1cc(CC2COCCN2CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)ccc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C57H78N4O10/c1-37(2)27-48(50(63)33-44(29-41-19-15-12-16-20-41)54(66)59-49(28-38(3)4)52(64)57(9)36-70-57)58-53(65)43(23-21-40-17-13-11-14-18-40)32-46(62)34-61-25-26-69-35-45(61)30-42-22-24-51(71-55(67)56(6,7)8)47(31-42)39(5)60-68-10/h11-20,22,24,31,37-38,43-45,48-49H,21,23,25-30,32-36H2,1-10H3,(H,58,65)(H,59,66)/b60-39+/t43-,44-,45?,48+,49+,57-/m1/s1
• InChIKey: ULDGQLBEIVFRHR-VOUGYEJISA-N
• XLogP: 7.70
• TPSA: 182.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.27
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'Three-membered_heterocycle', '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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate?

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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate (CID 172959558) 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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate.

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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate?

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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate is CO/N=C(\C)c1cc(CC2COCCN2CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)ccc1OC(=O)C(C)(C)C.

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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ULDGQLBEIVFRHR-VOUGYEJISA-N. The full InChI is InChI=1S/C57H78N4O10/c1-37(2)27-48(50(63)33-44(29-41-19-15-12-16-20-41)54(66)59-49(28-38(3)4)52(64)57(9)36-70-57)58-53(65)43(23-21-40-17-13-11-14-18-40)32-46(62)34-61-25-26-69-35-45(61)30-42-22-24-51(71-55(67)56(6,7)8)47(31-42)39(5)60-68-10/h11-20,22,24,31,37-38,43-45,48-49H,21,23,25-30,32-36H2,1-10H3,(H,58,65)(H,59,66)/b60-39+/t43-,44-,45?,48+,49+,57-/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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate?

[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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 979.27 g/mol, XLogP of 7.70, 27 rotatable bonds, 2 hydrogen bond donors, and 12 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-3-yl]methyl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172959558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).