2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C33H38N4O11 — CID 118225887

About 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 118225887) has the molecular formula C33H38N4O11 and a molecular weight of 666.68 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• PubChem CID: 118225887
• Molecular Formula: C33H38N4O11
• Molecular Weight: 666.68 g/mol
• Exact Mass: 666.25
• IUPAC Name: 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• SMILES: CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C33H38N4O11/c1-3-25(37(46)19-38)22(12-10-20-8-6-5-7-9-20)30(41)34-18-35-32(43)27-15-14-26(48-27)21-11-13-23(28(16-21)47-4-2)31(42)36-24(33(44)45)17-29(39)40/h5-9,11,13-16,19,22,24-25,46H,3-4,10,12,17-18H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)(H,39,40)(H,44,45)/t22-,24?,25-/m1/s1
• InChIKey: GPKSGHXGGFOCKK-HADLQSQHSA-N
• XLogP: 2.68
• TPSA: 224.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 118225887) is 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The InChIKey is GPKSGHXGGFOCKK-HADLQSQHSA-N. The full InChI is InChI=1S/C33H38N4O11/c1-3-25(37(46)19-38)22(12-10-20-8-6-5-7-9-20)30(41)34-18-35-32(43)27-15-14-26(48-27)21-11-13-23(28(16-21)47-4-2)31(42)36-24(33(44)45)17-29(39)40/h5-9,11,13-16,19,22,24-25,46H,3-4,10,12,17-18H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)(H,39,40)(H,44,45)/t22-,24?,25-/m1/s1.

What are the key properties of 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 666.68 g/mol, XLogP of 2.68, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 118225887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).