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

C22H43N9O6 — CID 18245026

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

2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18245026) has the molecular formula C22H43N9O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18245026
• Molecular Formula: C22H43N9O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.33
• IUPAC Name: 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H43N9O6/c1-12(2)17(21(36)37)31-20(35)15(8-9-16(25)32)30-19(34)14(7-3-4-10-23)29-18(33)13(24)6-5-11-28-22(26)27/h12-15,17H,3-11,23-24H2,1-2H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H4,26,27,28)
• InChIKey: WTBURUUPKYSZHP-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 284.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	-3.04
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 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 18245026) is 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is WTBURUUPKYSZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N9O6/c1-12(2)17(21(36)37)31-20(35)15(8-9-16(25)32)30-19(34)14(7-3-4-10-23)29-18(33)13(24)6-5-11-28-22(26)27/h12-15,17H,3-11,23-24H2,1-2H3,(H2,25,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H4,26,27,28).

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

2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 529.64 g/mol, XLogP of -3.04, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).