propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate

C32H39N4O6+ — CID 87817145

About propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate

propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate (PubChem CID 87817145) has the molecular formula C32H39N4O6+ and a molecular weight of 575.69 g/mol. Its IUPAC name is propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate
• PubChem CID: 87817145
• Molecular Formula: C32H39N4O6+
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.29
• IUPAC Name: propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate
• SMILES: CC(C)OC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CC[N+](C)(Cc3cccc(O)c3)C2)cc1
• InChI: InChI=1S/C32H38N4O6/c1-21(2)42-31(40)24-9-11-25(12-10-24)34-32(41)35(30(39)29(33)18-22-7-13-27(37)14-8-22)26-15-16-36(3,20-26)19-23-5-4-6-28(38)17-23/h4-14,17,21,26,29H,15-16,18-20,33H2,1-3H3,(H2-,34,37,38,40,41)/p+1/t26-,29-,36?/m0/s1
• InChIKey: LTPVQLJXWWWAPX-LBEPQXGYSA-O
• XLogP: 4.01
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate?

The IUPAC name of propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate (CID 87817145) is propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate.

What is the SMILES notation for propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate?

The canonical SMILES for propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CC[N+](C)(Cc3cccc(O)c3)C2)cc1.

What is the InChIKey of propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate?

The InChIKey is LTPVQLJXWWWAPX-LBEPQXGYSA-O. The full InChI is InChI=1S/C32H38N4O6/c1-21(2)42-31(40)24-9-11-25(12-10-24)34-32(41)35(30(39)29(33)18-22-7-13-27(37)14-8-22)26-15-16-36(3,20-26)19-23-5-4-6-28(38)17-23/h4-14,17,21,26,29H,15-16,18-20,33H2,1-3H3,(H2-,34,37,38,40,41)/p+1/t26-,29-,36?/m0/s1.

What are the key properties of propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate?

propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate has a molecular weight of 575.69 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpyrrolidin-1-ium-3-yl]carbamoyl]amino]benzoate is sourced from PubChem (CID 87817145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).