2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C24H38N8O7 — CID 18745629

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18745629) has the molecular formula C24H38N8O7 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18745629
• Molecular Formula: C24H38N8O7
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.29
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H38N8O7/c1-13(33)19(26)22(37)31-15(8-5-11-29-24(27)28)20(35)30-16(9-10-18(25)34)21(36)32-17(23(38)39)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17,19,33H,5,8-12,26H2,1H3,(H2,25,34)(H,30,35)(H,31,37)(H,32,36)(H,38,39)(H4,27,28,29)
• InChIKey: AZBGLFQZILEIHC-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18745629) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is AZBGLFQZILEIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O7/c1-13(33)19(26)22(37)31-15(8-5-11-29-24(27)28)20(35)30-16(9-10-18(25)34)21(36)32-17(23(38)39)12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17,19,33H,5,8-12,26H2,1H3,(H2,25,34)(H,30,35)(H,31,37)(H,32,36)(H,38,39)(H4,27,28,29).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 550.62 g/mol, XLogP of -3.20, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18745629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).