dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

C56H62N4O14 — CID 137360920

About dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (PubChem CID 137360920) has the molecular formula C56H62N4O14 and a molecular weight of 1015.13 g/mol. Its IUPAC name is dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• PubChem CID: 137360920
• Molecular Formula: C56H62N4O14
• Molecular Weight: 1015.13 g/mol
• Exact Mass: 1014.43
• IUPAC Name: dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC(=O)OCc3ccccc3)c2)o1)C(CC)N(C=O)OC(=O)C1CC1C
• InChI: InChI=1S/C56H62N4O14/c1-4-6-10-23-42(46(5-2)60(36-61)74-55(67)44-28-37(44)3)52(64)57-35-58-54(66)48-27-26-47(73-48)41-24-25-43(49(29-41)69-34-51(63)71-32-39-19-13-8-14-20-39)53(65)59-45(56(68)72-33-40-21-15-9-16-22-40)30-50(62)70-31-38-17-11-7-12-18-38/h7-9,11-22,24-27,29,36-37,42,44-46H,4-6,10,23,28,30-35H2,1-3H3,(H,57,64)(H,58,66)(H,59,65)
• InChIKey: ULAGNJJRWAEHAO-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 235.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.13
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

The IUPAC name of dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (CID 137360920) is dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate.

What is the SMILES notation for dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

The canonical SMILES for dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC(=O)OCc3ccccc3)c2)o1)C(CC)N(C=O)OC(=O)C1CC1C.

What is the InChIKey of dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

The InChIKey is ULAGNJJRWAEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N4O14/c1-4-6-10-23-42(46(5-2)60(36-61)74-55(67)44-28-37(44)3)52(64)57-35-58-54(66)48-27-26-47(73-48)41-24-25-43(49(29-41)69-34-51(63)71-32-39-19-13-8-14-20-39)53(65)59-45(56(68)72-33-40-21-15-9-16-22-40)30-50(62)70-31-38-17-11-7-12-18-38/h7-9,11-22,24-27,29,36-37,42,44-46H,4-6,10,23,28,30-35H2,1-3H3,(H,57,64)(H,58,66)(H,59,65).

What are the key properties of dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate has a molecular weight of 1015.13 g/mol, XLogP of 7.40, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is sourced from PubChem (CID 137360920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).