5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C24H38N8O7 — CID 22650756

About 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22650756) has the molecular formula C24H38N8O7 and a molecular weight of 550.62 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22650756
• Molecular Formula: C24H38N8O7
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.29
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C24H38N8O7/c1-13(33)19(32-20(35)15(25)8-5-11-29-24(27)28)22(37)31-17(12-14-6-3-2-4-7-14)21(36)30-16(23(38)39)9-10-18(26)34/h2-4,6-7,13,15-17,19,33H,5,8-12,25H2,1H3,(H2,26,34)(H,30,36)(H,31,37)(H,32,35)(H,38,39)(H4,27,28,29)
• InChIKey: WETYJBWYJWSCEW-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 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 22650756) is 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

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

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

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

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

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

5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic 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 5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22650756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).