dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

C53H61N5O14S — CID 137361633

About dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (PubChem CID 137361633) has the molecular formula C53H61N5O14S and a molecular weight of 1024.16 g/mol. Its IUPAC name is dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
• PubChem CID: 137361633
• Molecular Formula: C53H61N5O14S
• Molecular Weight: 1024.16 g/mol
• Exact Mass: 1023.39
• IUPAC Name: dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C53H61N5O14S/c1-6-9-12-21-41(44(7-2)58(35-59)72-52(64)38-22-25-40(26-23-38)57(4)73(5,66)67)49(61)54-34-55-51(63)46-29-28-45(71-46)39-24-27-42(47(30-39)68-8-3)50(62)56-43(53(65)70-33-37-19-15-11-16-20-37)31-48(60)69-32-36-17-13-10-14-18-36/h10-11,13-20,22-30,35,41,43-44H,6-9,12,21,31-34H2,1-5H3,(H,54,61)(H,55,63)(H,56,62)
• InChIKey: VNOJTPCBMTWCNU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 246.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.16
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?

The IUPAC name of dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (CID 137361633) is dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.

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

The canonical SMILES for dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(N(C)S(C)(=O)=O)cc1.

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

The InChIKey is VNOJTPCBMTWCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N5O14S/c1-6-9-12-21-41(44(7-2)58(35-59)72-52(64)38-22-25-40(26-23-38)57(4)73(5,66)67)49(61)54-34-55-51(63)46-29-28-45(71-46)39-24-27-42(47(30-39)68-8-3)50(62)56-43(53(65)70-33-37-19-15-11-16-20-37)31-48(60)69-32-36-17-13-10-14-18-36/h10-11,13-20,22-30,35,41,43-44H,6-9,12,21,31-34H2,1-5H3,(H,54,61)(H,55,63)(H,56,62).

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

dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate has a molecular weight of 1024.16 g/mol, XLogP of 6.73, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is sourced from PubChem (CID 137361633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).