6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide

C26H47N7O5 — CID 88854923

About 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide

6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 88854923) has the molecular formula C26H47N7O5 and a molecular weight of 537.71 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide
• PubChem CID: 88854923
• Molecular Formula: C26H47N7O5
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.36
• IUPAC Name: 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide
• SMILES: C=C(C)C(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(=C)C)C(N)=O
• InChI: InChI=1S/C26H47N7O5/c1-17(2)23(35)30-16-10-7-11-19(22(29)34)31-25(37)21(13-6-9-15-28)33-26(38)20(12-5-8-14-27)32-24(36)18(3)4/h19-21H,1,3,5-16,27-28H2,2,4H3,(H2,29,34)(H,30,35)(H,31,37)(H,32,36)(H,33,38)
• InChIKey: YVIDCWIUFLVSLZ-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 211.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide?

The IUPAC name of 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide (CID 88854923) is 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide is C=C(C)C(=O)NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(=C)C)C(N)=O.

What is the InChIKey of 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide?

The InChIKey is YVIDCWIUFLVSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O5/c1-17(2)23(35)30-16-10-7-11-19(22(29)34)31-25(37)21(13-6-9-15-28)33-26(38)20(12-5-8-14-27)32-24(36)18(3)4/h19-21H,1,3,5-16,27-28H2,2,4H3,(H2,29,34)(H,30,35)(H,31,37)(H,32,36)(H,33,38).

What are the key properties of 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide?

6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 537.71 g/mol, XLogP of -0.38, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 88854923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).