2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid

C28H38N4O8S — CID 144883902

About 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid

2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid (PubChem CID 144883902) has the molecular formula C28H38N4O8S and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid
• PubChem CID: 144883902
• Molecular Formula: C28H38N4O8S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.24
• IUPAC Name: 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC(=O)O)c2)s1)C(CC)N(O)C=O
• InChI: InChI=1S/C28H38N4O8S/c1-4-7-8-9-21(22(5-2)32(39)17-33)27(37)30-16-31-28(38)24-11-10-23(41-24)18-12-19(14-20(13-18)40-6-3)26(36)29-15-25(34)35/h10-14,17,21-22,39H,4-9,15-16H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)(H,34,35)
• InChIKey: SGTDCTUOGYGFOS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 174.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
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-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid (CID 144883902) is 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC(=O)O)c2)s1)C(CC)N(O)C=O.

What is the InChIKey of 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid?

The InChIKey is SGTDCTUOGYGFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O8S/c1-4-7-8-9-21(22(5-2)32(39)17-33)27(37)30-16-31-28(38)24-11-10-23(41-24)18-12-19(14-20(13-18)40-6-3)26(36)29-15-25(34)35/h10-14,17,21-22,39H,4-9,15-16H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)(H,34,35).

What are the key properties of 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid?

2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid has a molecular weight of 590.70 g/mol, XLogP of 3.25, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 144883902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).