dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

C59H65N4O17P — CID 137361518

About dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (PubChem CID 137361518) has the molecular formula C59H65N4O17P and a molecular weight of 1133.15 g/mol. Its IUPAC name is dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]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-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• PubChem CID: 137361518
• Molecular Formula: C59H65N4O17P
• Molecular Weight: 1133.15 g/mol
• Exact Mass: 1132.41
• IUPAC Name: dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]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)OCOP(=O)(O)OCc1ccccc1
• InChI: InChI=1S/C59H65N4O17P/c1-3-5-10-27-47(50(4-2)63(40-64)77-41-79-81(71,72)78-37-45-25-17-9-18-26-45)56(67)60-39-61-58(69)52-31-30-51(80-52)46-28-29-48(53(32-46)73-38-55(66)75-35-43-21-13-7-14-22-43)57(68)62-49(59(70)76-36-44-23-15-8-16-24-44)33-54(65)74-34-42-19-11-6-12-20-42/h6-9,11-26,28-32,40,47,49-50H,3-5,10,27,33-39,41H2,1-2H3,(H,60,67)(H,61,69)(H,62,68)(H,71,72)
• InChIKey: LDSORMNEPKGJJG-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 273.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.15
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
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 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]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-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (CID 137361518) is dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]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-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]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-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]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)OCOP(=O)(O)OCc1ccccc1.

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

The InChIKey is LDSORMNEPKGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65N4O17P/c1-3-5-10-27-47(50(4-2)63(40-64)77-41-79-81(71,72)78-37-45-25-17-9-18-26-45)56(67)60-39-61-58(69)52-31-30-51(80-52)46-28-29-48(53(32-46)73-38-55(66)75-35-43-21-13-7-14-22-43)57(68)62-49(59(70)76-36-44-23-15-8-16-24-44)33-54(65)74-34-42-19-11-6-12-20-42/h6-9,11-26,28-32,40,47,49-50H,3-5,10,27,33-39,41H2,1-2H3,(H,60,67)(H,61,69)(H,62,68)(H,71,72).

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

dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate has a molecular weight of 1133.15 g/mol, XLogP of 8.50, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is sourced from PubChem (CID 137361518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).