(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate

C25H39N5O6 — CID 87869811

About (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate

(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate (PubChem CID 87869811) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate
• PubChem CID: 87869811
• Molecular Formula: C25H39N5O6
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.29
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate
• SMILES: C[N+](C)(C)CC(=O)[O-].[H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)C2CCCCC2)cc1
• InChI: InChI=1S/C20H28N4O4.C5H11NO2/c1-12(25)23-16(11-13-7-9-15(10-8-13)18(21)22)19(26)24-17(20(27)28)14-5-3-2-4-6-14;1-6(2,3)4-5(7)8/h7-10,14,16-17H,2-6,11H2,1H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28);4H2,1-3H3/t16-,17-;/m0./s1
• InChIKey: KIEOTFPXXJRUSI-QJHJCNPRSA-N
• XLogP: -0.39
• TPSA: 185.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate (CID 87869811) is (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].[H]/N=C(\N)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)C2CCCCC2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate?

The InChIKey is KIEOTFPXXJRUSI-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H28N4O4.C5H11NO2/c1-12(25)23-16(11-13-7-9-15(10-8-13)18(21)22)19(26)24-17(20(27)28)14-5-3-2-4-6-14;1-6(2,3)4-5(7)8/h7-10,14,16-17H,2-6,11H2,1H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28);4H2,1-3H3/t16-,17-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate?

(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 505.62 g/mol, XLogP of -0.39, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexylacetic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 87869811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).