2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid

C20H28N6O4 — CID 18462987

About 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid

2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid (PubChem CID 18462987) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid
• PubChem CID: 18462987
• Molecular Formula: C20H28N6O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.22
• IUPAC Name: 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid
• SMILES: [H]/N=C(\N)N1CC=C(CC(N)C(=O)NCCCC(=O)NC(C(=O)O)c2ccccc2)C1
• InChI: InChI=1S/C20H28N6O4/c21-15(11-13-8-10-26(12-13)20(22)23)18(28)24-9-4-7-16(27)25-17(19(29)30)14-5-2-1-3-6-14/h1-3,5-6,8,15,17H,4,7,9-12,21H2,(H3,22,23)(H,24,28)(H,25,27)(H,29,30)
• InChIKey: NTUQQORIINKKBH-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 174.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid?

The IUPAC name of 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid (CID 18462987) is 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid.

What is the SMILES notation for 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid?

The canonical SMILES for 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid is [H]/N=C(\N)N1CC=C(CC(N)C(=O)NCCCC(=O)NC(C(=O)O)c2ccccc2)C1.

What is the InChIKey of 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid?

The InChIKey is NTUQQORIINKKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4/c21-15(11-13-8-10-26(12-13)20(22)23)18(28)24-9-4-7-16(27)25-17(19(29)30)14-5-2-1-3-6-14/h1-3,5-6,8,15,17H,4,7,9-12,21H2,(H3,22,23)(H,24,28)(H,25,27)(H,29,30).

What are the key properties of 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid?

2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid has a molecular weight of 416.48 g/mol, XLogP of -0.32, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 18462987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).