5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C19H37N9O6 — CID 18485364

About 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 18485364) has the molecular formula C19H37N9O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18485364
• Molecular Formula: C19H37N9O6
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.29
• IUPAC Name: 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H37N9O6/c20-8-2-1-4-12(17(32)28-13(18(33)34)6-7-14(22)29)27-16(31)11(26-15(30)10-21)5-3-9-25-19(23)24/h11-13H,1-10,20-21H2,(H2,22,29)(H,26,30)(H,27,31)(H,28,32)(H,33,34)(H4,23,24,25)
• InChIKey: AKQAXSPMMZNXNS-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 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 18485364) is 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

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

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

5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic 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 5-amino-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18485364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).