(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid

C27H32N4O6 — CID 90748429

About (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid

(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid (PubChem CID 90748429) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
• PubChem CID: 90748429
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CC)[C@@](CC)(CCC(N)=O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C27H32N4O6/c1-4-27(26(35)36,15-14-22(28)32)31(5-2)24(33)17(3)16-18-6-8-20(9-7-18)25(34)37-21-12-10-19(11-13-21)23(29)30/h6-13,16H,4-5,14-15H2,1-3H3,(H2,28,32)(H3,29,30)(H,35,36)/t27-/m0/s1
• InChIKey: ZEHACYKVSNHREJ-MHZLTWQESA-N
• XLogP: 2.94
• TPSA: 176.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid (CID 90748429) is (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CC)[C@@](CC)(CCC(N)=O)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid?

The InChIKey is ZEHACYKVSNHREJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O6/c1-4-27(26(35)36,15-14-22(28)32)31(5-2)24(33)17(3)16-18-6-8-20(9-7-18)25(34)37-21-12-10-19(11-13-21)23(29)30/h6-13,16H,4-5,14-15H2,1-3H3,(H2,28,32)(H3,29,30)(H,35,36)/t27-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid?

(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid has a molecular weight of 508.58 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid is sourced from PubChem (CID 90748429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).