methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate

C35H46ClN6O5+ — CID 160870203

About methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate

methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate (PubChem CID 160870203) has the molecular formula C35H46ClN6O5+ and a molecular weight of 666.24 g/mol. Its IUPAC name is methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate
• PubChem CID: 160870203
• Molecular Formula: C35H46ClN6O5+
• Molecular Weight: 666.24 g/mol
• Exact Mass: 665.32
• IUPAC Name: methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1ccc(CCC[N+]2(CCCc3ccc(OC)cc3)CCCC(CC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
• InChI: InChI=1S/C35H45ClN6O5/c1-46-28-15-11-25(12-16-28)7-4-20-42(19-3-6-24-9-13-27(14-10-24)35(45)39-18-17-30(44)47-2)21-5-8-26(23-42)22-29(43)31-33(37)41-34(38)32(36)40-31/h9-16,26H,3-8,17-23H2,1-2H3,(H4-,37,38,39,41,43,45)/p+1
• InChIKey: SLQQXGOKSLQKIX-UHFFFAOYSA-O
• XLogP: 4.66
• TPSA: 159.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.24
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate?

The IUPAC name of methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate (CID 160870203) is methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate?

The canonical SMILES for methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCC[N+]2(CCCc3ccc(OC)cc3)CCCC(CC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.

What is the InChIKey of methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate?

The InChIKey is SLQQXGOKSLQKIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45ClN6O5/c1-46-28-15-11-25(12-16-28)7-4-20-42(19-3-6-24-9-13-27(14-10-24)35(45)39-18-17-30(44)47-2)21-5-8-26(23-42)22-29(43)31-33(37)41-34(38)32(36)40-31/h9-16,26H,3-8,17-23H2,1-2H3,(H4-,37,38,39,41,43,45)/p+1.

What are the key properties of methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate?

methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate has a molecular weight of 666.24 g/mol, XLogP of 4.66, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[3-[3-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-1-yl]propyl]benzoyl]amino]propanoate is sourced from PubChem (CID 160870203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).