dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

C59H62N4O14 — CID 137361355

About dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (PubChem CID 137361355) has the molecular formula C59H62N4O14 and a molecular weight of 1051.16 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]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-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
• PubChem CID: 137361355
• Molecular Formula: C59H62N4O14
• Molecular Weight: 1051.16 g/mol
• Exact Mass: 1050.43
• IUPAC Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]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)c1ccccc1C
• InChI: InChI=1S/C59H62N4O14/c1-4-6-10-27-46(49(5-2)63(39-64)77-58(70)45-26-18-17-19-40(45)3)55(67)60-38-61-57(69)51-31-30-50(76-51)44-28-29-47(52(32-44)72-37-54(66)74-35-42-22-13-8-14-23-42)56(68)62-48(59(71)75-36-43-24-15-9-16-25-43)33-53(65)73-34-41-20-11-7-12-21-41/h7-9,11-26,28-32,39,46,48-49H,4-6,10,27,33-38H2,1-3H3,(H,60,67)(H,61,69)(H,62,68)/t46-,48+,49-/m1/s1
• InChIKey: SSDLYIRJAHPAGN-FXBOXFGVSA-N
• XLogP: 8.36
• TPSA: 235.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.16
LogP ≤ 5	8.36
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-[formyl-(2-methylbenzoyl)oxyamino]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-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate (CID 137361355) is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]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-[formyl-(2-methylbenzoyl)oxyamino]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-[formyl-(2-methylbenzoyl)oxyamino]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)c1ccccc1C.

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

The InChIKey is SSDLYIRJAHPAGN-FXBOXFGVSA-N. The full InChI is InChI=1S/C59H62N4O14/c1-4-6-10-27-46(49(5-2)63(39-64)77-58(70)45-26-18-17-19-40(45)3)55(67)60-38-61-57(69)51-31-30-50(76-51)44-28-29-47(52(32-44)72-37-54(66)74-35-42-22-13-8-14-23-42)56(68)62-48(59(71)75-36-43-24-15-9-16-25-43)33-53(65)73-34-41-20-11-7-12-21-41/h7-9,11-26,28-32,39,46,48-49H,4-6,10,27,33-38H2,1-3H3,(H,60,67)(H,61,69)(H,62,68)/t46-,48+,49-/m1/s1.

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

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate has a molecular weight of 1051.16 g/mol, XLogP of 8.36, 29 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-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate is sourced from PubChem (CID 137361355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).