2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid

C16H32N8O5 — CID 18302859

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid (PubChem CID 18302859) has the molecular formula C16H32N8O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 18302859
• Molecular Formula: C16H32N8O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H32N8O5/c17-6-2-1-4-10(18)14(28)24-11(5-3-7-21-16(19)20)15(29)23-8-12(25)22-9-13(26)27/h10-11H,1-9,17-18H2,(H,22,25)(H,23,29)(H,24,28)(H,26,27)(H4,19,20,21)
• InChIKey: HHRUJAUOWGGXJP-UHFFFAOYSA-N
• XLogP: -3.70
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	-3.70
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-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid (CID 18302859) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid is NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is HHRUJAUOWGGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N8O5/c17-6-2-1-4-10(18)14(28)24-11(5-3-7-21-16(19)20)15(29)23-8-12(25)22-9-13(26)27/h10-11H,1-9,17-18H2,(H,22,25)(H,23,29)(H,24,28)(H,26,27)(H4,19,20,21).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 416.48 g/mol, XLogP of -3.70, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 18302859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).