methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate

C46H83N5O19 — CID 175893267

About methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate (PubChem CID 175893267) has the molecular formula C46H83N5O19 and a molecular weight of 1010.19 g/mol. Its IUPAC name is methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate
• PubChem CID: 175893267
• Molecular Formula: C46H83N5O19
• Molecular Weight: 1010.19 g/mol
• Exact Mass: 1009.57
• IUPAC Name: methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)/C=C/C(=O)OC)C(=O)NCCCC(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C46H83N5O19/c1-46(2,3)70-44(57)36-50-39(52)11-8-17-49-45(58)38(51-41(54)12-9-16-47-40(53)13-14-43(56)60-5)10-6-7-15-48-42(55)37-69-35-34-68-33-32-67-31-30-66-29-28-65-27-26-64-25-24-63-23-22-62-21-20-61-19-18-59-4/h13-14,38H,6-12,15-37H2,1-5H3,(H,47,53)(H,48,55)(H,49,58)(H,50,52)(H,51,54)/b14-13+/t38-/m0/s1
• InChIKey: RFLVRJQCAPEARS-WPDYYXOHSA-N
• XLogP: -0.47
• TPSA: 290.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate (CID 175893267) is methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)/C=C/C(=O)OC)C(=O)NCCCC(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate?

The InChIKey is RFLVRJQCAPEARS-WPDYYXOHSA-N. The full InChI is InChI=1S/C46H83N5O19/c1-46(2,3)70-44(57)36-50-39(52)11-8-17-49-45(58)38(51-41(54)12-9-16-47-40(53)13-14-43(56)60-5)10-6-7-15-48-42(55)37-69-35-34-68-33-32-67-31-30-66-29-28-65-27-26-64-25-24-63-23-22-62-21-20-61-19-18-59-4/h13-14,38H,6-12,15-37H2,1-5H3,(H,47,53)(H,48,55)(H,49,58)(H,50,52)(H,51,54)/b14-13+/t38-/m0/s1.

What are the key properties of methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate?

methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate has a molecular weight of 1010.19 g/mol, XLogP of -0.47, 48 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 175893267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).