2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C26H44N8O5 — CID 18245162

About 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18245162) has the molecular formula C26H44N8O5 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18245162
• Molecular Formula: C26H44N8O5
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.34
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H44N8O5/c1-16(2)21(25(38)39)34-24(37)20(15-17-9-4-3-5-10-17)33-23(36)19(12-6-7-13-27)32-22(35)18(28)11-8-14-31-26(29)30/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)
• InChIKey: PHYGVRDJEUSRDB-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	-1.07
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-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 18245162) is 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is PHYGVRDJEUSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N8O5/c1-16(2)21(25(38)39)34-24(37)20(15-17-9-4-3-5-10-17)33-23(36)19(12-6-7-13-27)32-22(35)18(28)11-8-14-31-26(29)30/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31).

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

2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 548.69 g/mol, XLogP of -1.07, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18245162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).