2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid

C58H103N9O15 — CID 160839760

About 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid

2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid (PubChem CID 160839760) has the molecular formula C58H103N9O15 and a molecular weight of 1166.51 g/mol. Its IUPAC name is 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid
• PubChem CID: 160839760
• Molecular Formula: C58H103N9O15
• Molecular Weight: 1166.51 g/mol
• Exact Mass: 1165.76
• IUPAC Name: 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid
• SMILES: CC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)CCc1cnc[nH]1)C(N)=O)C(=O)O.CC1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1
• InChI: InChI=1S/C32H54N8O12.C26H49NO3/c1-23(41)40-27(32(47)48)7-8-28(43)36-10-12-49-14-17-52-21-30(45)37-11-13-50-15-16-51-20-29(44)35-9-3-2-4-26(31(33)46)38-19-25(42)6-5-24-18-34-22-39-24;1-24-20-22-27(23-21-24)25(28)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26(29)30/h18,22,26-27,38H,2-17,19-21H2,1H3,(H2,33,46)(H,34,39)(H,35,44)(H,36,43)(H,37,45)(H,40,41)(H,47,48);24H,2-23H2,1H3,(H,29,30)/t26-,27?;/m0./s1
• InChIKey: SHWJPBDXFWZZRX-DDXKXVGSSA-N
• XLogP: 4.66
• TPSA: 349.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 52
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.51
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid?

The IUPAC name of 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid (CID 160839760) is 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid.

What is the SMILES notation for 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid?

The canonical SMILES for 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid is CC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)CCc1cnc[nH]1)C(N)=O)C(=O)O.CC1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1.

What is the InChIKey of 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid?

The InChIKey is SHWJPBDXFWZZRX-DDXKXVGSSA-N. The full InChI is InChI=1S/C32H54N8O12.C26H49NO3/c1-23(41)40-27(32(47)48)7-8-28(43)36-10-12-49-14-17-52-21-30(45)37-11-13-50-15-16-51-20-29(44)35-9-3-2-4-26(31(33)46)38-19-25(42)6-5-24-18-34-22-39-24;1-24-20-22-27(23-21-24)25(28)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26(29)30/h18,22,26-27,38H,2-17,19-21H2,1H3,(H2,33,46)(H,34,39)(H,35,44)(H,36,43)(H,37,45)(H,40,41)(H,47,48);24H,2-23H2,1H3,(H,29,30)/t26-,27?;/m0./s1.

What are the key properties of 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid?

2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid has a molecular weight of 1166.51 g/mol, XLogP of 4.66, 52 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-[[4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid is sourced from PubChem (CID 160839760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).