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

C54H62N4O14 — CID 163989137

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

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (PubChem CID 163989137) has the molecular formula C54H62N4O14 and a molecular weight of 991.10 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
• PubChem CID: 163989137
• Molecular Formula: C54H62N4O14
• Molecular Weight: 991.10 g/mol
• Exact Mass: 990.43
• IUPAC Name: dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]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)OC(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C54H62N4O14/c1-6-9-10-17-22-40(44(7-2)58(35-59)72-53(64)42-26-24-39(66-4)30-47(42)67-5)50(61)55-34-56-52(63)46-28-27-45(71-46)38-23-25-41(48(29-38)68-8-3)51(62)57-43(54(65)70-33-37-20-15-12-16-21-37)31-49(60)69-32-36-18-13-11-14-19-36/h11-16,18-21,23-30,35,40,43-44H,6-10,17,22,31-34H2,1-5H3,(H,55,61)(H,56,63)(H,57,62)/t40-,43+,44-/m1/s1
• InChIKey: TZAHZHLXRRPDPP-MTEFBTDLSA-N
• XLogP: 7.74
• TPSA: 227.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.10
LogP ≤ 5	7.74
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 (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

The IUPAC name of dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (CID 163989137) is dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]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-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]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)OC(=O)c1ccc(OC)cc1OC.

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

The InChIKey is TZAHZHLXRRPDPP-MTEFBTDLSA-N. The full InChI is InChI=1S/C54H62N4O14/c1-6-9-10-17-22-40(44(7-2)58(35-59)72-53(64)42-26-24-39(66-4)30-47(42)67-5)50(61)55-34-56-52(63)46-28-27-45(71-46)38-23-25-41(48(29-38)68-8-3)51(62)57-43(54(65)70-33-37-20-15-12-16-21-37)31-49(60)69-32-36-18-13-11-14-19-36/h11-16,18-21,23-30,35,40,43-44H,6-10,17,22,31-34H2,1-5H3,(H,55,61)(H,56,63)(H,57,62)/t40-,43+,44-/m1/s1.

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

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate has a molecular weight of 991.10 g/mol, XLogP of 7.74, 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-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is sourced from PubChem (CID 163989137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).