3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

C21H33N11O3 — CID 143005695

About 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (PubChem CID 143005695) has the molecular formula C21H33N11O3 and a molecular weight of 487.57 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
• PubChem CID: 143005695
• Molecular Formula: C21H33N11O3
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.28
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
• SMILES: Cc1nc(C(=O)N/C(N)=N/CCCCN2CCC(OCC(=O)Nc3ncc[nH]3)CC2)c(N)nc1N
• InChI: InChI=1S/C21H33N11O3/c1-13-17(22)30-18(23)16(28-13)19(34)31-20(24)25-6-2-3-9-32-10-4-14(5-11-32)35-12-15(33)29-21-26-7-8-27-21/h7-8,14H,2-6,9-12H2,1H3,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,29,33)
• InChIKey: KGGLILMGARQCGD-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 215.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide (CID 143005695) is 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is Cc1nc(C(=O)N/C(N)=N/CCCCN2CCC(OCC(=O)Nc3ncc[nH]3)CC2)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

The InChIKey is KGGLILMGARQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N11O3/c1-13-17(22)30-18(23)16(28-13)19(34)31-20(24)25-6-2-3-9-32-10-4-14(5-11-32)35-12-15(33)29-21-26-7-8-27-21/h7-8,14H,2-6,9-12H2,1H3,(H4,22,23,30)(H3,24,25,31,34)(H2,26,27,29,33).

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide has a molecular weight of 487.57 g/mol, XLogP of -0.38, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-(1H-imidazol-2-ylamino)-2-oxoethoxy]piperidin-1-yl]butyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 143005695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).