2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid

C24H40N8O5 — CID 18240752

About 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18240752) has the molecular formula C24H40N8O5 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18240752
• Molecular Formula: C24H40N8O5
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.31
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H40N8O5/c1-15(30-21(34)17(26)10-7-13-29-24(27)28)20(33)31-18(11-5-6-12-25)22(35)32-19(23(36)37)14-16-8-3-2-4-9-16/h2-4,8-9,15,17-19H,5-7,10-14,25-26H2,1H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)
• InChIKey: MTQOEHOWKNWBQJ-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	-1.70
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 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18240752) is 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MTQOEHOWKNWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O5/c1-15(30-21(34)17(26)10-7-13-29-24(27)28)20(33)31-18(11-5-6-12-25)22(35)32-19(23(36)37)14-16-8-3-2-4-9-16/h2-4,8-9,15,17-19H,5-7,10-14,25-26H2,1H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29).

What are the key properties of 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 520.64 g/mol, XLogP of -1.70, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18240752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).