6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid

C19H37N5O5 — CID 18302082

About 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18302082) has the molecular formula C19H37N5O5 and a molecular weight of 415.54 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18302082
• Molecular Formula: C19H37N5O5
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.28
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C19H37N5O5/c1-11(2)9-13(21)17(26)24-16(12(3)4)18(27)22-10-15(25)23-14(19(28)29)7-5-6-8-20/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)
• InChIKey: UJDJJSJEXVBRMQ-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid (CID 18302082) is 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)O)C(C)C.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is UJDJJSJEXVBRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5/c1-11(2)9-13(21)17(26)24-16(12(3)4)18(27)22-10-15(25)23-14(19(28)29)7-5-6-8-20/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 415.54 g/mol, XLogP of -0.68, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18302082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).