4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide

C41H74N8O11 — CID 123351572

About 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide

4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide (PubChem CID 123351572) has the molecular formula C41H74N8O11 and a molecular weight of 855.09 g/mol. Its IUPAC name is 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide
• PubChem CID: 123351572
• Molecular Formula: C41H74N8O11
• Molecular Weight: 855.09 g/mol
• Exact Mass: 854.55
• IUPAC Name: 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide
• SMILES: C=C(C)C(=O)NCCCNC(=O)COCCOCCNCC(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)COCCOCCNC(=O)C(=C)C
• InChI: InChI=1S/C41H74N8O11/c1-27(2)22-33(24-42-14-16-57-18-20-59-25-35(50)43-12-11-13-44-37(52)29(5)6)48-39(54)32(10)47-41(56)34(23-28(3)4)49-40(55)31(9)46-36(51)26-60-21-19-58-17-15-45-38(53)30(7)8/h27-28,31-34,42H,5,7,11-26H2,1-4,6,8-10H3,(H,43,50)(H,44,52)(H,45,53)(H,46,51)(H,47,56)(H,48,54)(H,49,55)
• InChIKey: NKXXKPVRJMVKOJ-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 252.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.09
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide?

The IUPAC name of 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide (CID 123351572) is 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide.

What is the SMILES notation for 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide?

The canonical SMILES for 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide is C=C(C)C(=O)NCCCNC(=O)COCCOCCNCC(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)COCCOCCNC(=O)C(=C)C.

What is the InChIKey of 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide?

The InChIKey is NKXXKPVRJMVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N8O11/c1-27(2)22-33(24-42-14-16-57-18-20-59-25-35(50)43-12-11-13-44-37(52)29(5)6)48-39(54)32(10)47-41(56)34(23-28(3)4)49-40(55)31(9)46-36(51)26-60-21-19-58-17-15-45-38(53)30(7)8/h27-28,31-34,42H,5,7,11-26H2,1-4,6,8-10H3,(H,43,50)(H,44,52)(H,45,53)(H,46,51)(H,47,56)(H,48,54)(H,49,55).

What are the key properties of 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide?

4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide has a molecular weight of 855.09 g/mol, XLogP of -0.40, 35 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide is sourced from PubChem (CID 123351572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).