2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid

C16H29N7O7 — CID 18240524

About 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid

2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid (PubChem CID 18240524) has the molecular formula C16H29N7O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid
• PubChem CID: 18240524
• Molecular Formula: C16H29N7O7
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.21
• IUPAC Name: 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N7O7/c1-7(22-14(28)9(17)4-3-5-20-16(18)19)12(26)21-8(2)13(27)23-10(15(29)30)6-11(24)25/h7-10H,3-6,17H2,1-2H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30)(H4,18,19,20)
• InChIKey: GVSWYDCZXDZEGN-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-3.58
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-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid?

The IUPAC name of 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid (CID 18240524) is 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid.

What is the SMILES notation for 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid?

The canonical SMILES for 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid?

The InChIKey is GVSWYDCZXDZEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O7/c1-7(22-14(28)9(17)4-3-5-20-16(18)19)12(26)21-8(2)13(27)23-10(15(29)30)6-11(24)25/h7-10H,3-6,17H2,1-2H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30)(H4,18,19,20).

What are the key properties of 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid?

2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid has a molecular weight of 431.45 g/mol, XLogP of -3.58, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid is sourced from PubChem (CID 18240524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).