dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

C61H65N5O16 — CID 137361540

About dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (PubChem CID 137361540) has the molecular formula C61H65N5O16 and a molecular weight of 1124.21 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• PubChem CID: 137361540
• Molecular Formula: C61H65N5O16
• Molecular Weight: 1124.21 g/mol
• Exact Mass: 1123.44
• IUPAC Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C
• InChI: InChI=1S/C61H65N5O16/c1-5-7-11-26-45(49(6-2)66(40-67)82-59(73)47-27-18-19-28-51(47)81-61(75)65(3)4)56(70)62-39-63-58(72)52-32-31-50(80-52)44-29-30-46(53(33-44)76-38-55(69)78-36-42-22-14-9-15-23-42)57(71)64-48(60(74)79-37-43-24-16-10-17-25-43)34-54(68)77-35-41-20-12-8-13-21-41/h8-10,12-25,27-33,40,45,48-49H,5-7,11,26,34-39H2,1-4H3,(H,62,70)(H,63,72)(H,64,71)/t45-,48+,49-/m1/s1
• InChIKey: PEQDONIFXGDGND-PGUYCXSASA-N
• XLogP: 8.11
• TPSA: 264.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.21
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

The IUPAC name of dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (CID 137361540) is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C.

What is the InChIKey of dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

The InChIKey is PEQDONIFXGDGND-PGUYCXSASA-N. The full InChI is InChI=1S/C61H65N5O16/c1-5-7-11-26-45(49(6-2)66(40-67)82-59(73)47-27-18-19-28-51(47)81-61(75)65(3)4)56(70)62-39-63-58(72)52-32-31-50(80-52)44-29-30-46(53(33-44)76-38-55(69)78-36-42-22-14-9-15-23-42)57(71)64-48(60(74)79-37-43-24-16-10-17-25-43)34-54(68)77-35-41-20-12-8-13-21-41/h8-10,12-25,27-33,40,45,48-49H,5-7,11,26,34-39H2,1-4H3,(H,62,70)(H,63,72)(H,64,71)/t45-,48+,49-/m1/s1.

What are the key properties of dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate?

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate has a molecular weight of 1124.21 g/mol, XLogP of 8.11, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is sourced from PubChem (CID 137361540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).