4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid

C27H36N6O6 — CID 89358993

About 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 89358993) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 89358993
• Molecular Formula: C27H36N6O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C/N=C(\N)NCCCC(NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H36N6O6/c1-30-27(29)31-15-5-8-21(26(38)39)32-25(37)22(33-24(36)20(28)13-14-23(34)35)16-17-9-11-19(12-10-17)18-6-3-2-4-7-18/h2-4,6-7,9-12,20-22H,5,8,13-16,28H2,1H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H3,29,30,31)
• InChIKey: ULINSNJNUMWCTP-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 209.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 89358993) is 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid is C/N=C(\N)NCCCC(NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ULINSNJNUMWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-30-27(29)31-15-5-8-21(26(38)39)32-25(37)22(33-24(36)20(28)13-14-23(34)35)16-17-9-11-19(12-10-17)18-6-3-2-4-7-18/h2-4,6-7,9-12,20-22H,5,8,13-16,28H2,1H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H3,29,30,31).

What are the key properties of 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 540.62 g/mol, XLogP of 0.46, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89358993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).