methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate

C28H36N7O6+ — CID 11342889

About methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate

methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 11342889) has the molecular formula C28H36N7O6+ and a molecular weight of 566.64 g/mol. Its IUPAC name is methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate
• PubChem CID: 11342889
• Molecular Formula: C28H36N7O6+
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.27
• IUPAC Name: methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1nnc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)n1C
• InChI: InChI=1S/C28H35N7O6/c1-34-24(26(39)41-3)32-33-27(34)31-28(40)30-23(15-18-9-11-21(36)12-10-18)25(38)29-20-7-5-13-35(2,17-20)16-19-6-4-8-22(37)14-19/h4,6,8-12,14,20,23H,5,7,13,15-17H2,1-3H3,(H4-,29,30,31,33,36,37,38,39,40)/p+1/t20-,23-,35?/m0/s1
• InChIKey: PSGUPLXXYOZENB-JVDYDLIGSA-O
• XLogP: 1.67
• TPSA: 167.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
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 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate (CID 11342889) is methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nnc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)n1C.

What is the InChIKey of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate?

The InChIKey is PSGUPLXXYOZENB-JVDYDLIGSA-O. The full InChI is InChI=1S/C28H35N7O6/c1-34-24(26(39)41-3)32-33-27(34)31-28(40)30-23(15-18-9-11-21(36)12-10-18)25(38)29-20-7-5-13-35(2,17-20)16-19-6-4-8-22(37)14-19/h4,6,8-12,14,20,23H,5,7,13,15-17H2,1-3H3,(H4-,29,30,31,33,36,37,38,39,40)/p+1/t20-,23-,35?/m0/s1.

What are the key properties of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate?

methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 566.64 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 11342889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).