4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide

C44H66N6O6 — CID 73073337

About 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide

4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 73073337) has the molecular formula C44H66N6O6 and a molecular weight of 775.05 g/mol. Its IUPAC name is 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 73073337
• Molecular Formula: C44H66N6O6
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.50
• IUPAC Name: 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CCCCN1CCN(C)CC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C44H66N6O6/c1-31(2)27-36(40(52)44(5)30-56-44)46-43(55)38(29-34-17-11-8-12-18-34)48-42(54)37(28-32(3)4)47-41(53)35(21-20-33-15-9-7-10-16-33)45-39(51)19-13-14-22-50-25-23-49(6)24-26-50/h7-12,15-18,31-32,35-38H,13-14,19-30H2,1-6H3,(H,45,51)(H,46,55)(H,47,53)(H,48,54)
• InChIKey: QUSAWHRKDWTTIY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 152.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide (CID 73073337) is 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide is CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CCCCN1CCN(C)CC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is QUSAWHRKDWTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N6O6/c1-31(2)27-36(40(52)44(5)30-56-44)46-43(55)38(29-34-17-11-8-12-18-34)48-42(54)37(28-32(3)4)47-41(53)35(21-20-33-15-9-7-10-16-33)45-39(51)19-13-14-22-50-25-23-49(6)24-26-50/h7-12,15-18,31-32,35-38H,13-14,19-30H2,1-6H3,(H,45,51)(H,46,55)(H,47,53)(H,48,54).

What are the key properties of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide?

4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 775.05 g/mol, XLogP of 3.67, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 73073337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).