5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

C29H49N5O3 — CID 142943709

About 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 142943709) has the molecular formula C29H49N5O3 and a molecular weight of 515.74 g/mol. Its IUPAC name is 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 142943709
• Molecular Formula: C29H49N5O3
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.38
• IUPAC Name: 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: C=C(Nc1ccc(OCCCCCN)c(C(=O)NC(CC(C)C)C(=O)N/C(C)=C/C)c1)C(N)CC(C)C
• InChI: InChI=1S/C29H49N5O3/c1-8-21(6)32-29(36)26(17-20(4)5)34-28(35)24-18-23(33-22(7)25(31)16-19(2)3)12-13-27(24)37-15-11-9-10-14-30/h8,12-13,18-20,25-26,33H,7,9-11,14-17,30-31H2,1-6H3,(H,32,36)(H,34,35)/b21-8+
• InChIKey: ODLLFATYRQWZHZ-ODCIPOBUSA-N
• XLogP: 4.68
• TPSA: 131.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
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 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 142943709) is 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is C=C(Nc1ccc(OCCCCCN)c(C(=O)NC(CC(C)C)C(=O)N/C(C)=C/C)c1)C(N)CC(C)C.

What is the InChIKey of 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is ODLLFATYRQWZHZ-ODCIPOBUSA-N. The full InChI is InChI=1S/C29H49N5O3/c1-8-21(6)32-29(36)26(17-20(4)5)34-28(35)24-18-23(33-22(7)25(31)16-19(2)3)12-13-27(24)37-15-11-9-10-14-30/h8,12-13,18-20,25-26,33H,7,9-11,14-17,30-31H2,1-6H3,(H,32,36)(H,34,35)/b21-8+.

What are the key properties of 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?

5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 515.74 g/mol, XLogP of 4.68, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-5-methylhex-1-en-2-yl)amino]-2-(5-aminopentoxy)-N-[1-[[(E)-but-2-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 142943709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).