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

C65H66N4O14 — CID 137361445

About dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)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-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (PubChem CID 137361445) has the molecular formula C65H66N4O14 and a molecular weight of 1127.26 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)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-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• PubChem CID: 137361445
• Molecular Formula: C65H66N4O14
• Molecular Weight: 1127.26 g/mol
• Exact Mass: 1126.46
• IUPAC Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)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)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C65H66N4O14/c1-3-5-11-32-51(54(4-2)69(44-70)83-65(77)60(48-28-18-9-19-29-48)49-30-20-10-21-31-49)61(73)66-43-67-63(75)56-36-35-55(82-56)50-33-34-52(57(37-50)78-42-59(72)80-40-46-24-14-7-15-25-46)62(74)68-53(64(76)81-41-47-26-16-8-17-27-47)38-58(71)79-39-45-22-12-6-13-23-45/h6-10,12-31,33-37,44,51,53-54,60H,3-5,11,32,38-43H2,1-2H3,(H,66,73)(H,67,75)(H,68,74)/t51-,53+,54-/m1/s1
• InChIKey: CVLNSCJKBWPENT-YPRKMVRDSA-N
• XLogP: 9.57
• TPSA: 235.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.26
LogP ≤ 5	9.57
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 (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)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-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (CID 137361445) is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)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-[(2,2-diphenylacetyl)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-[(2,2-diphenylacetyl)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)C(c1ccccc1)c1ccccc1.

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

The InChIKey is CVLNSCJKBWPENT-YPRKMVRDSA-N. The full InChI is InChI=1S/C65H66N4O14/c1-3-5-11-32-51(54(4-2)69(44-70)83-65(77)60(48-28-18-9-19-29-48)49-30-20-10-21-31-49)61(73)66-43-67-63(75)56-36-35-55(82-56)50-33-34-52(57(37-50)78-42-59(72)80-40-46-24-14-7-15-25-46)62(74)68-53(64(76)81-41-47-26-16-8-17-27-47)38-58(71)79-39-45-22-12-6-13-23-45/h6-10,12-31,33-37,44,51,53-54,60H,3-5,11,32,38-43H2,1-2H3,(H,66,73)(H,67,75)(H,68,74)/t51-,53+,54-/m1/s1.

What are the key properties of dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)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-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate has a molecular weight of 1127.26 g/mol, XLogP of 9.57, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is sourced from PubChem (CID 137361445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).