(3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid

C56H101N5O17S — CID 158763233

About (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid

(3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid (PubChem CID 158763233) has the molecular formula C56H101N5O17S and a molecular weight of 1148.51 g/mol. Its IUPAC name is (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
• PubChem CID: 158763233
• Molecular Formula: C56H101N5O17S
• Molecular Weight: 1148.51 g/mol
• Exact Mass: 1147.69
• IUPAC Name: (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
• SMILES: CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(C)=O
• InChI: InChI=1S/C52H92N4O16S.C4H9NO/c1-3-42(46(60)35-43(36-57)41(2)58)39-73-40-50(64)54-27-26-53-48(62)37-72-34-32-70-30-28-55-49(63)38-71-33-31-69-29-20-21-44(59)24-25-45(52(67)68)56-47(61)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23-51(65)66;1-3(5)4(2)6/h42-43,45,57H,3-40H2,1-2H3,(H,53,62)(H,54,64)(H,55,63)(H,56,61)(H,65,66)(H,67,68);3H,5H2,1-2H3/t42-,43-,45-;3-/m00/s1
• InChIKey: IOXXGVYARYSQEW-ZDURQUQFSA-N
• XLogP: 5.05
• TPSA: 342.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

The IUPAC name of (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid (CID 158763233) is (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid is CC(=O)[C@H](C)N.CC[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(C)=O.

What is the InChIKey of (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

The InChIKey is IOXXGVYARYSQEW-ZDURQUQFSA-N. The full InChI is InChI=1S/C52H92N4O16S.C4H9NO/c1-3-42(46(60)35-43(36-57)41(2)58)39-73-40-50(64)54-27-26-53-48(62)37-72-34-32-70-30-28-55-49(63)38-71-33-31-69-29-20-21-44(59)24-25-45(52(67)68)56-47(61)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-23-51(65)66;1-3(5)4(2)6/h42-43,45,57H,3-40H2,1-2H3,(H,53,62)(H,54,64)(H,55,63)(H,56,61)(H,65,66)(H,67,68);3H,5H2,1-2H3/t42-,43-,45-;3-/m00/s1.

What are the key properties of (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

(3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid has a molecular weight of 1148.51 g/mol, XLogP of 5.05, 55 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-aminobutan-2-one;20-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 158763233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).