propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C33H37ClN5O5+ — CID 71463134

About propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 71463134) has the molecular formula C33H37ClN5O5+ and a molecular weight of 619.14 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 71463134
• Molecular Formula: C33H37ClN5O5+
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.25
• IUPAC Name: propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• SMILES: CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(Cc3ccc(Cl)cc3)cc[n+]2C)cc1
• InChI: InChI=1S/C33H36ClN5O5/c1-22(2)44-32(42)25-9-13-27(14-10-25)35-33(43)36-29(19-23-7-15-28(40)16-8-23)31(41)38(4)21-30-37(3)17-18-39(30)20-24-5-11-26(34)12-6-24/h5-18,22,29H,19-21H2,1-4H3,(H2-,35,36,40,42,43)/p+1/t29-/m0/s1
• InChIKey: RYMFOAUAWBJIBB-LJAQVGFWSA-O
• XLogP: 4.68
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The IUPAC name of propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 71463134) is propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The canonical SMILES for propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)Cc2n(Cc3ccc(Cl)cc3)cc[n+]2C)cc1.

What is the InChIKey of propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The InChIKey is RYMFOAUAWBJIBB-LJAQVGFWSA-O. The full InChI is InChI=1S/C33H36ClN5O5/c1-22(2)44-32(42)25-9-13-27(14-10-25)35-33(43)36-29(19-23-7-15-28(40)16-8-23)31(41)38(4)21-30-37(3)17-18-39(30)20-24-5-11-26(34)12-6-24/h5-18,22,29H,19-21H2,1-4H3,(H2-,35,36,40,42,43)/p+1/t29-/m0/s1.

What are the key properties of propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 619.14 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S)-1-[[1-[(4-chlorophenyl)methyl]-3-methylimidazol-3-ium-2-yl]methyl-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 71463134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).