6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C23H45N7O6 — CID 18481346

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

6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18481346) has the molecular formula C23H45N7O6 and a molecular weight of 515.66 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18481346
• Molecular Formula: C23H45N7O6
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.34
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C23H45N7O6/c1-3-14(2)19(22(34)29-17(23(35)36)9-5-7-13-25)30-21(33)16(8-4-6-12-24)28-20(32)15(26)10-11-18(27)31/h14-17,19H,3-13,24-26H2,1-2H3,(H2,27,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
• InChIKey: NUGOCFKDBFOALS-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 245.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18481346) is 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is NUGOCFKDBFOALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N7O6/c1-3-14(2)19(22(34)29-17(23(35)36)9-5-7-13-25)30-21(33)16(8-4-6-12-24)28-20(32)15(26)10-11-18(27)31/h14-17,19H,3-13,24-26H2,1-2H3,(H2,27,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36).

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

6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 515.66 g/mol, XLogP of -1.58, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18481346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).