dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate

C49H60N4O12 — CID 137361603

About dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate

dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (PubChem CID 137361603) has the molecular formula C49H60N4O12 and a molecular weight of 897.04 g/mol. Its IUPAC name is dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
• PubChem CID: 137361603
• Molecular Formula: C49H60N4O12
• Molecular Weight: 897.04 g/mol
• Exact Mass: 896.42
• IUPAC Name: dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C
• InChI: InChI=1S/C49H60N4O12/c1-7-10-13-22-36(39(8-2)53(32-54)65-48(60)49(4,5)6)44(56)50-31-51-46(58)41-26-25-40(64-41)35-23-24-37(42(27-35)61-9-3)45(57)52-38(47(59)63-30-34-20-16-12-17-21-34)28-43(55)62-29-33-18-14-11-15-19-33/h11-12,14-21,23-27,32,36,38-39H,7-10,13,22,28-31H2,1-6H3,(H,50,56)(H,51,58)(H,52,57)/t36?,38?,39-/m1/s1
• InChIKey: SQOORNZKQATWCB-YRCIVMLZSA-N
• XLogP: 7.06
• TPSA: 208.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.04
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

The IUPAC name of dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (CID 137361603) is dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.

What is the SMILES notation for dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

The canonical SMILES for dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C.

What is the InChIKey of dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

The InChIKey is SQOORNZKQATWCB-YRCIVMLZSA-N. The full InChI is InChI=1S/C49H60N4O12/c1-7-10-13-22-36(39(8-2)53(32-54)65-48(60)49(4,5)6)44(56)50-31-51-46(58)41-26-25-40(64-41)35-23-24-37(42(27-35)61-9-3)45(57)52-38(47(59)63-30-34-20-16-12-17-21-34)28-43(55)62-29-33-18-14-11-15-19-33/h11-12,14-21,23-27,32,36,38-39H,7-10,13,22,28-31H2,1-6H3,(H,50,56)(H,51,58)(H,52,57)/t36?,38?,39-/m1/s1.

What are the key properties of dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate has a molecular weight of 897.04 g/mol, XLogP of 7.06, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is sourced from PubChem (CID 137361603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).