N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide

C15H26N18O2 — CID 121305163

About N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide

N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide (PubChem CID 121305163) has the molecular formula C15H26N18O2 and a molecular weight of 490.50 g/mol. Its IUPAC name is N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide
• PubChem CID: 121305163
• Molecular Formula: C15H26N18O2
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.25
• IUPAC Name: N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide
• SMILES: CNNc1nc(N)n(-c2nnc(Nc3n[nH]c(NNC(=O)NCCCCCNC(C)=O)n3)nn2)n1
• InChI: InChI=1S/C15H26N18O2/c1-8(34)18-6-4-3-5-7-19-15(35)31-28-11-21-10(24-25-11)22-12-26-29-14(30-27-12)33-9(16)20-13(32-33)23-17-2/h17H,3-7H2,1-2H3,(H,18,34)(H2,19,31,35)(H3,16,20,23,32)(H3,21,22,24,25,26,27,28)
• InChIKey: GPYAECABVACJQN-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 268.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide?

The IUPAC name of N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide (CID 121305163) is N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide.

What is the SMILES notation for N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide?

The canonical SMILES for N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide is CNNc1nc(N)n(-c2nnc(Nc3n[nH]c(NNC(=O)NCCCCCNC(C)=O)n3)nn2)n1.

What is the InChIKey of N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide?

The InChIKey is GPYAECABVACJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N18O2/c1-8(34)18-6-4-3-5-7-19-15(35)31-28-11-21-10(24-25-11)22-12-26-29-14(30-27-12)33-9(16)20-13(32-33)23-17-2/h17H,3-7H2,1-2H3,(H,18,34)(H2,19,31,35)(H3,16,20,23,32)(H3,21,22,24,25,26,27,28).

What are the key properties of N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide?

N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide has a molecular weight of 490.50 g/mol, XLogP of -2.23, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[3-[[6-[5-amino-3-(2-methylhydrazinyl)-1,2,4-triazol-1-yl]-1,2,4,5-tetrazin-3-yl]amino]-1H-1,2,4-triazol-5-yl]amino]carbamoylamino]pentyl]acetamide is sourced from PubChem (CID 121305163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).