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

C51H64N4O13 — CID 163478468

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

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (PubChem CID 163478468) has the molecular formula C51H64N4O13 and a molecular weight of 941.09 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
• PubChem CID: 163478468
• Molecular Formula: C51H64N4O13
• Molecular Weight: 941.09 g/mol
• Exact Mass: 940.45
• IUPAC Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
• SMILES: CCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C51H64N4O13/c1-7-10-11-18-23-38(41(8-2)55(33-56)67-34-66-50(62)51(4,5)6)46(58)52-32-53-48(60)43-27-26-42(68-43)37-24-25-39(44(28-37)63-9-3)47(59)54-40(49(61)65-31-36-21-16-13-17-22-36)29-45(57)64-30-35-19-14-12-15-20-35/h12-17,19-22,24-28,33,38,40-41H,7-11,18,23,29-32,34H2,1-6H3,(H,52,58)(H,53,60)(H,54,59)/t38-,40+,41-/m1/s1
• InChIKey: CCMREFXTVFYOOD-MSLKPITESA-N
• XLogP: 7.43
• TPSA: 218.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.09
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

The IUPAC name of dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (CID 163478468) is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.

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

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

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

The InChIKey is CCMREFXTVFYOOD-MSLKPITESA-N. The full InChI is InChI=1S/C51H64N4O13/c1-7-10-11-18-23-38(41(8-2)55(33-56)67-34-66-50(62)51(4,5)6)46(58)52-32-53-48(60)43-27-26-42(68-43)37-24-25-39(44(28-37)63-9-3)47(59)54-40(49(61)65-31-36-21-16-13-17-22-36)29-45(57)64-30-35-19-14-12-15-20-35/h12-17,19-22,24-28,33,38,40-41H,7-11,18,23,29-32,34H2,1-6H3,(H,52,58)(H,53,60)(H,54,59)/t38-,40+,41-/m1/s1.

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

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate has a molecular weight of 941.09 g/mol, XLogP of 7.43, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is sourced from PubChem (CID 163478468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).