4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C23H35N7O7 — CID 18237838

About 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18237838) has the molecular formula C23H35N7O7 and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 18237838
• Molecular Formula: C23H35N7O7
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H35N7O7/c1-13(24)19(33)30-17(12-14-6-3-2-4-7-14)21(35)28-15(9-10-18(31)32)20(34)29-16(22(36)37)8-5-11-27-23(25)26/h2-4,6-7,13,15-17H,5,8-12,24H2,1H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)(H4,25,26,27)
• InChIKey: DYOLQTLVURKIMM-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18237838) is 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is DYOLQTLVURKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O7/c1-13(24)19(33)30-17(12-14-6-3-2-4-7-14)21(35)28-15(9-10-18(31)32)20(34)29-16(22(36)37)8-5-11-27-23(25)26/h2-4,6-7,13,15-17H,5,8-12,24H2,1H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)(H4,25,26,27).

What are the key properties of 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 521.58 g/mol, XLogP of -1.97, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).