6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid

C22H41N9O6 — CID 18482385

About 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid

6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 18482385) has the molecular formula C22H41N9O6 and a molecular weight of 527.63 g/mol. Its IUPAC name is 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
• PubChem CID: 18482385
• Molecular Formula: C22H41N9O6
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.32
• IUPAC Name: 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C22H41N9O6/c23-10-2-1-5-15(21(36)37)30-18(33)14(6-3-11-28-22(26)27)29-19(34)16-7-4-12-31(16)20(35)13(24)8-9-17(25)32/h13-16H,1-12,23-24H2,(H2,25,32)(H,29,34)(H,30,33)(H,36,37)(H4,26,27,28)
• InChIKey: ZMZYNSSHSYPWNP-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 275.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	8
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-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid (CID 18482385) is 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

The InChIKey is ZMZYNSSHSYPWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N9O6/c23-10-2-1-5-15(21(36)37)30-18(33)14(6-3-11-28-22(26)27)29-19(34)16-7-4-12-31(16)20(35)13(24)8-9-17(25)32/h13-16H,1-12,23-24H2,(H2,25,32)(H,29,34)(H,30,33)(H,36,37)(H4,26,27,28).

What are the key properties of 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid?

6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 527.63 g/mol, XLogP of -3.19, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).