[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate

C56H77N4O10+ — CID 172988247

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate (PubChem CID 172988247) has the molecular formula C56H77N4O10+ and a molecular weight of 966.25 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate
• PubChem CID: 172988247
• Molecular Formula: C56H77N4O10+
• Molecular Weight: 966.25 g/mol
• Exact Mass: 965.56
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate
• SMILES: CCC(=O)Oc1ccc(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)C3(C)CC3)CCOCC2)cc1OC/C=N/OC
• InChI: InChI=1S/C56H76N4O10/c1-8-52(63)70-50-22-20-43(34-51(50)69-28-25-57-67-7)37-60(26-29-68-30-27-60)38-46(61)35-44(21-19-41-15-11-9-12-16-41)54(65)58-47(31-39(2)3)49(62)36-45(33-42-17-13-10-14-18-42)55(66)59-48(32-40(4)5)53(64)56(6)23-24-56/h9-18,20,22,25,34,39-40,44-45,47-48H,8,19,21,23-24,26-33,35-38H2,1-7H3,(H-,58,59,65,66)/p+1/b57-25+/t44-,45-,47+,48+/m1/s1
• InChIKey: IUFFMGZZKOKJGX-YOVFGWCTSA-O
• XLogP: 7.82
• TPSA: 175.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.25
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

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

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate (CID 172988247) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate.

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

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate is CCC(=O)Oc1ccc(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)C3(C)CC3)CCOCC2)cc1OC/C=N/OC.

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

The InChIKey is IUFFMGZZKOKJGX-YOVFGWCTSA-O. The full InChI is InChI=1S/C56H76N4O10/c1-8-52(63)70-50-22-20-43(34-51(50)69-28-25-57-67-7)37-60(26-29-68-30-27-60)38-46(61)35-44(21-19-41-15-11-9-12-16-41)54(65)58-47(31-39(2)3)49(62)36-45(33-42-17-13-10-14-18-42)55(66)59-48(32-40(4)5)53(64)56(6)23-24-56/h9-18,20,22,25,34,39-40,44-45,47-48H,8,19,21,23-24,26-33,35-38H2,1-7H3,(H-,58,59,65,66)/p+1/b57-25+/t44-,45-,47+,48+/m1/s1.

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

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate has a molecular weight of 966.25 g/mol, XLogP of 7.82, 30 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate is sourced from PubChem (CID 172988247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).