2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid

C30H39N5O9 — CID 145227708

About 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid

2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid (PubChem CID 145227708) has the molecular formula C30H39N5O9 and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 145227708
• Molecular Formula: C30H39N5O9
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)n1)C(CC)N(O)C=O
• InChI: InChI=1S/C30H39N5O9/c1-3-5-6-8-21(25(4-2)35(44)18-36)28(40)31-17-32-29(41)23-10-7-9-22(33-23)19-11-13-20(14-12-19)27(39)34-24(30(42)43)15-16-26(37)38/h7,9-14,18,21,24-25,44H,3-6,8,15-17H2,1-2H3,(H,31,40)(H,32,41)(H,34,39)(H,37,38)(H,42,43)
• InChIKey: MDCFFCVFUXQSMK-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 215.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	2.42
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-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid (CID 145227708) is 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid is CCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)n1)C(CC)N(O)C=O.

What is the InChIKey of 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid?

The InChIKey is MDCFFCVFUXQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O9/c1-3-5-6-8-21(25(4-2)35(44)18-36)28(40)31-17-32-29(41)23-10-7-9-22(33-23)19-11-13-20(14-12-19)27(39)34-24(30(42)43)15-16-26(37)38/h7,9-14,18,21,24-25,44H,3-6,8,15-17H2,1-2H3,(H,31,40)(H,32,41)(H,34,39)(H,37,38)(H,42,43).

What are the key properties of 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid?

2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid has a molecular weight of 613.67 g/mol, XLogP of 2.42, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 145227708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).