N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide

C21H34N12O9 — CID 23557842

About N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide

N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide (PubChem CID 23557842) has the molecular formula C21H34N12O9 and a molecular weight of 598.58 g/mol. Its IUPAC name is N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide
• PubChem CID: 23557842
• Molecular Formula: C21H34N12O9
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.26
• IUPAC Name: N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide
• SMILES: NNC(=O)CCC(NC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NN)C(=O)NN)C(=O)NN
• InChI: InChI=1S/C21H34N12O9/c22-29-14(35)5-2-11(20(41)31-24)26-13(34)4-1-10(27-16(37)9-33-17(38)7-8-18(33)39)19(40)28-12(21(42)32-25)3-6-15(36)30-23/h7-8,10-12H,1-6,9,22-25H2,(H,26,34)(H,27,37)(H,28,40)(H,29,35)(H,30,36)(H,31,41)(H,32,42)
• InChIKey: RYBFFAARKGLBIH-UHFFFAOYSA-N
• XLogP: -7.33
• TPSA: 345.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	-7.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide?

The IUPAC name of N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide (CID 23557842) is N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide.

What is the SMILES notation for N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide?

The canonical SMILES for N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide is NNC(=O)CCC(NC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NN)C(=O)NN)C(=O)NN.

What is the InChIKey of N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide?

The InChIKey is RYBFFAARKGLBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N12O9/c22-29-14(35)5-2-11(20(41)31-24)26-13(34)4-1-10(27-16(37)9-33-17(38)7-8-18(33)39)19(40)28-12(21(42)32-25)3-6-15(36)30-23/h7-8,10-12H,1-6,9,22-25H2,(H,26,34)(H,27,37)(H,28,40)(H,29,35)(H,30,36)(H,31,41)(H,32,42).

What are the key properties of N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide?

N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide has a molecular weight of 598.58 g/mol, XLogP of -7.33, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide is sourced from PubChem (CID 23557842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).