2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid

C29H38N4O10 — CID 118226290

About 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid

2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid (PubChem CID 118226290) has the molecular formula C29H38N4O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid
• PubChem CID: 118226290
• Molecular Formula: C29H38N4O10
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.26
• IUPAC Name: 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C29H38N4O10/c1-3-5-6-7-20(22(4-2)33(42)17-34)27(38)30-16-31-28(39)24-14-13-23(43-24)18-8-10-19(11-9-18)26(37)32-21(29(40)41)12-15-25(35)36/h8-11,13-14,17,20-22,42H,3-7,12,15-16H2,1-2H3,(H,30,38)(H,31,39)(H,32,37)(H,35,36)(H,40,41)/t20?,21?,22-/m1/s1
• InChIKey: RUYMDOGBHBEVHI-LZBANZJXSA-N
• XLogP: 2.62
• TPSA: 215.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid (CID 118226290) is 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid?

The InChIKey is RUYMDOGBHBEVHI-LZBANZJXSA-N. The full InChI is InChI=1S/C29H38N4O10/c1-3-5-6-7-20(22(4-2)33(42)17-34)27(38)30-16-31-28(39)24-14-13-23(43-24)18-8-10-19(11-9-18)26(37)32-21(29(40)41)12-15-25(35)36/h8-11,13-14,17,20-22,42H,3-7,12,15-16H2,1-2H3,(H,30,38)(H,31,39)(H,32,37)(H,35,36)(H,40,41)/t20?,21?,22-/m1/s1.

What are the key properties of 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid?

2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 602.64 g/mol, XLogP of 2.62, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 118226290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).