6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid

C19H37N9O6 — CID 18243056

About 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18243056) has the molecular formula C19H37N9O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18243056
• Molecular Formula: C19H37N9O6
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.29
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H37N9O6/c20-8-2-1-5-13(18(33)34)27-15(30)10-26-17(32)12(6-7-14(22)29)28-16(31)11(21)4-3-9-25-19(23)24/h11-13H,1-10,20-21H2,(H2,22,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)(H4,23,24,25)
• InChIKey: ALNQYSXUOFEETL-UHFFFAOYSA-N
• XLogP: -4.07
• TPSA: 284.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid (CID 18243056) is 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is ALNQYSXUOFEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N9O6/c20-8-2-1-5-13(18(33)34)27-15(30)10-26-17(32)12(6-7-14(22)29)28-16(31)11(21)4-3-9-25-19(23)24/h11-13H,1-10,20-21H2,(H2,22,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)(H4,23,24,25).

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

6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 487.56 g/mol, XLogP of -4.07, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18243056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).