6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

C21H43N9O6 — CID 18741538

About 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 18741538) has the molecular formula C21H43N9O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 18741538
• Molecular Formula: C21H43N9O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.33
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C21H43N9O6/c22-9-3-1-6-14(28-17(32)13(24)12-31)18(33)29-15(8-5-11-27-21(25)26)19(34)30-16(20(35)36)7-2-4-10-23/h13-16,31H,1-12,22-24H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H4,25,26,27)
• InChIKey: HHURYSYNGOQCTH-UHFFFAOYSA-N
• XLogP: -3.84
• TPSA: 287.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 18741538) is 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O.

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

The InChIKey is HHURYSYNGOQCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N9O6/c22-9-3-1-6-14(28-17(32)13(24)12-31)18(33)29-15(8-5-11-27-21(25)26)19(34)30-16(20(35)36)7-2-4-10-23/h13-16,31H,1-12,22-24H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H4,25,26,27).

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

6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 517.63 g/mol, XLogP of -3.84, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18741538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).