2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H26N6O4 — CID 5057429

About 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 5057429) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 5057429
• Molecular Formula: C17H26N6O4
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.20
• IUPAC Name: 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H26N6O4/c18-10-14(24)22-13(9-11-5-2-1-3-6-11)15(25)23-12(16(26)27)7-4-8-21-17(19)20/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)
• InChIKey: FXLVSYVJDPCIHH-UHFFFAOYSA-N
• XLogP: -1.70
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 5057429) is 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is FXLVSYVJDPCIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c18-10-14(24)22-13(9-11-5-2-1-3-6-11)15(25)23-12(16(26)27)7-4-8-21-17(19)20/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21).

What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 378.43 g/mol, XLogP of -1.70, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 5057429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).