2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C19H34N6O9 — CID 18481460

About 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18481460) has the molecular formula C19H34N6O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• PubChem CID: 18481460
• Molecular Formula: C19H34N6O9
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H34N6O9/c20-8-2-1-3-11(23-16(30)10(21)4-6-14(22)27)17(31)25-13(9-26)18(32)24-12(19(33)34)5-7-15(28)29/h10-13,26H,1-9,20-21H2,(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34)
• InChIKey: FSYNIMGNHRCBDY-UHFFFAOYSA-N
• XLogP: -3.90
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18481460) is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The InChIKey is FSYNIMGNHRCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O9/c20-8-2-1-3-11(23-16(30)10(21)4-6-14(22)27)17(31)25-13(9-26)18(32)24-12(19(33)34)5-7-15(28)29/h10-13,26H,1-9,20-21H2,(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34).

What are the key properties of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 490.51 g/mol, XLogP of -3.90, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).