(2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium

C51H90N5O18SY- — CID 160866046

About (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium

(2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium (PubChem CID 160866046) has the molecular formula C51H90N5O18SY- and a molecular weight of 1182.27 g/mol. Its IUPAC name is (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium.

Molecular Properties

• Compound Name: (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium
• PubChem CID: 160866046
• Molecular Formula: C51H90N5O18SY-
• Molecular Weight: 1182.27 g/mol
• Exact Mass: 1181.51
• IUPAC Name: (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium
• SMILES: C[C@H](N)C=O.[CH2-][C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC(CO)C(=O)O.[Y]
• InChI: InChI=1S/C48H83N4O17S.C3H7NO.Y/c1-37(41(55)31-38(32-53)47(62)63)35-70-36-45(59)50-23-22-49-43(57)33-69-30-28-67-26-24-51-44(58)34-68-29-27-66-25-16-17-39(54)20-21-40(48(64)65)52-42(56)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-46(60)61;1-3(4)2-5;/h37-38,40,53H,1-36H2,(H,49,57)(H,50,59)(H,51,58)(H,52,56)(H,60,61)(H,62,63)(H,64,65);2-3H,4H2,1H3;/q-1;;/t37-,38?,40-;3-;/m00./s1
• InChIKey: FIEKGOAYNCXKMP-RRDMFGTASA-N
• XLogP: 2.79
• TPSA: 362.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 52
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.27
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium?

The IUPAC name of (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium (CID 160866046) is (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium.

What is the SMILES notation for (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium?

The canonical SMILES for (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium is C[C@H](N)C=O.[CH2-][C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC(CO)C(=O)O.[Y].

What is the InChIKey of (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium?

The InChIKey is FIEKGOAYNCXKMP-RRDMFGTASA-N. The full InChI is InChI=1S/C48H83N4O17S.C3H7NO.Y/c1-37(41(55)31-38(32-53)47(62)63)35-70-36-45(59)50-23-22-49-43(57)33-69-30-28-67-26-24-51-44(58)34-68-29-27-66-25-16-17-39(54)20-21-40(48(64)65)52-42(56)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-46(60)61;1-3(4)2-5;/h37-38,40,53H,1-36H2,(H,49,57)(H,50,59)(H,51,58)(H,52,56)(H,60,61)(H,62,63)(H,64,65);2-3H,4H2,1H3;/q-1;;/t37-,38?,40-;3-;/m00./s1.

What are the key properties of (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium?

(2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium has a molecular weight of 1182.27 g/mol, XLogP of 2.79, 52 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminopropanal;18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methanidyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;yttrium is sourced from PubChem (CID 160866046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).