methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate

C29H35N4O7+ — CID 87853210

About methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate

methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate (PubChem CID 87853210) has the molecular formula C29H35N4O7+ and a molecular weight of 551.62 g/mol. Its IUPAC name is methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate
• PubChem CID: 87853210
• Molecular Formula: C29H35N4O7+
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.25
• IUPAC Name: methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)o1
• InChI: InChI=1S/C29H34N4O7/c1-33(17-20-5-3-7-23(35)15-20)14-4-6-21(18-33)32(27(36)24(30)16-19-8-10-22(34)11-9-19)29(38)31-26-13-12-25(40-26)28(37)39-2/h3,5,7-13,15,21,24H,4,6,14,16-18,30H2,1-2H3,(H2-,31,34,35,37,38)/p+1/t21-,24-,33?/m0/s1
• InChIKey: QSLIXVQDMXFVFT-NAVFLOJKSA-O
• XLogP: 3.22
• TPSA: 155.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate?

The IUPAC name of methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate (CID 87853210) is methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate is COC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)o1.

What is the InChIKey of methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate?

The InChIKey is QSLIXVQDMXFVFT-NAVFLOJKSA-O. The full InChI is InChI=1S/C29H34N4O7/c1-33(17-20-5-3-7-23(35)15-20)14-4-6-21(18-33)32(27(36)24(30)16-19-8-10-22(34)11-9-19)29(38)31-26-13-12-25(40-26)28(37)39-2/h3,5,7-13,15,21,24H,4,6,14,16-18,30H2,1-2H3,(H2-,31,34,35,37,38)/p+1/t21-,24-,33?/m0/s1.

What are the key properties of methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate?

methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]furan-2-carboxylate is sourced from PubChem (CID 87853210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).