ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate

C31H37N5O4 — CID 127047191

About ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate (PubChem CID 127047191) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
• PubChem CID: 127047191
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](N)Cc1ccc(C(=O)N/C(N)=N/Cc2c(Oc3ccccc3)cccc2N2CCCCC2)cc1
• InChI: InChI=1S/C31H37N5O4/c1-2-39-30(38)26(32)20-22-14-16-23(17-15-22)29(37)35-31(33)34-21-25-27(36-18-7-4-8-19-36)12-9-13-28(25)40-24-10-5-3-6-11-24/h3,5-6,9-17,26H,2,4,7-8,18-21,32H2,1H3,(H3,33,34,35,37)/t26-/m0/s1
• InChIKey: NUJRVQZNDKCTFM-SANMLTNESA-N
• XLogP: 4.15
• TPSA: 132.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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 ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate (CID 127047191) is ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(C(=O)N/C(N)=N/Cc2c(Oc3ccccc3)cccc2N2CCCCC2)cc1.

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

The InChIKey is NUJRVQZNDKCTFM-SANMLTNESA-N. The full InChI is InChI=1S/C31H37N5O4/c1-2-39-30(38)26(32)20-22-14-16-23(17-15-22)29(37)35-31(33)34-21-25-27(36-18-7-4-8-19-36)12-9-13-28(25)40-24-10-5-3-6-11-24/h3,5-6,9-17,26H,2,4,7-8,18-21,32H2,1H3,(H3,33,34,35,37)/t26-/m0/s1.

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

ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate has a molecular weight of 543.67 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate is sourced from PubChem (CID 127047191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).