(2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C30H35N5O5 — CID 118138687

About (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138687) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138687
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: COc1ccc(Oc2cccc(N3CCCCC3)c2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H35N5O5/c1-39-22-12-14-23(15-13-22)40-27-7-5-6-26(35-16-3-2-4-17-35)24(27)19-33-30(32)34-28(36)21-10-8-20(9-11-21)18-25(31)29(37)38/h5-15,25H,2-4,16-19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1
• InChIKey: VWBADURTNSPRGR-VWLOTQADSA-N
• XLogP: 3.68
• TPSA: 152.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138687) is (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is COc1ccc(Oc2cccc(N3CCCCC3)c2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is VWBADURTNSPRGR-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-39-22-12-14-23(15-13-22)40-27-7-5-6-26(35-16-3-2-4-17-35)24(27)19-33-30(32)34-28(36)21-10-8-20(9-11-21)18-25(31)29(37)38/h5-15,25H,2-4,16-19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).