ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)

C86H103N16O23Y3-3 — CID 162134644

About ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)

ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium) (PubChem CID 162134644) has the molecular formula C86H103N16O23Y3-3 and a molecular weight of 1995.58 g/mol. Its IUPAC name is ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium).

Molecular Properties

• Compound Name: ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)
• PubChem CID: 162134644
• Molecular Formula: C86H103N16O23Y3-3
• Molecular Weight: 1995.58 g/mol
• Exact Mass: 1994.46
• IUPAC Name: ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)
• SMILES: CCOC(=O)CC(CC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1c[c-]cc(C)c1.CCOC(=O)CC(N)c1c[c-]cc(C)c1.Cc1c[c-]cc(C(CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1.O=C(O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1.O=C(O)c1cc(O)cc(NC2=NCC(O)CN2)c1.[Y].[Y].[Y]
• InChI: InChI=1S/C26H31N4O6.C24H27N4O6.C13H16N4O5.C12H16NO2.C11H13N3O4.3Y/c1-3-36-24(34)11-18(17-6-4-5-16(2)7-17)9-22(32)13-27-25(35)19-8-20(12-21(31)10-19)30-26-28-14-23(33)15-29-26;1-14-3-2-4-15(5-14)16(9-22(32)33)7-20(30)11-25-23(34)17-6-18(10-19(29)8-17)28-24-26-12-21(31)13-27-24;18-9-2-7(12(22)14-6-11(20)21)1-8(3-9)17-13-15-4-10(19)5-16-13;1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10;15-8-2-6(10(17)18)1-7(3-8)14-11-12-4-9(16)5-13-11;;;/h5-8,10,12,18,23,31,33H,3,9,11,13-15H2,1-2H3,(H,27,35)(H2,28,29,30);3-6,8,10,16,21,29,31H,7,9,11-13H2,1H3,(H,25,34)(H,32,33)(H2,26,27,28);1-3,10,18-19H,4-6H2,(H,14,22)(H,20,21)(H2,15,16,17);5-7,11H,3,8,13H2,1-2H3;1-3,9,15-16H,4-5H2,(H,17,18)(H2,12,13,14);;;/q2*-1;;-1
• InChIKey: NGCODEKUEBPVKZ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 619.48 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)?

The IUPAC name of ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium) (CID 162134644) is ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium).

What is the SMILES notation for ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)?

The canonical SMILES for ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium) is CCOC(=O)CC(CC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1c[c-]cc(C)c1.CCOC(=O)CC(N)c1c[c-]cc(C)c1.Cc1c[c-]cc(C(CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1.O=C(O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1.O=C(O)c1cc(O)cc(NC2=NCC(O)CN2)c1.[Y].[Y].[Y].

What is the InChIKey of ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)?

The InChIKey is NGCODEKUEBPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4O6.C24H27N4O6.C13H16N4O5.C12H16NO2.C11H13N3O4.3Y/c1-3-36-24(34)11-18(17-6-4-5-16(2)7-17)9-22(32)13-27-25(35)19-8-20(12-21(31)10-19)30-26-28-14-23(33)15-29-26;1-14-3-2-4-15(5-14)16(9-22(32)33)7-20(30)11-25-23(34)17-6-18(10-19(29)8-17)28-24-26-12-21(31)13-27-24;18-9-2-7(12(22)14-6-11(20)21)1-8(3-9)17-13-15-4-10(19)5-16-13;1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10;15-8-2-6(10(17)18)1-7(3-8)14-11-12-4-9(16)5-13-11;;;/h5-8,10,12,18,23,31,33H,3,9,11,13-15H2,1-2H3,(H,27,35)(H2,28,29,30);3-6,8,10,16,21,29,31H,7,9,11-13H2,1H3,(H,25,34)(H,32,33)(H2,26,27,28);1-3,10,18-19H,4-6H2,(H,14,22)(H,20,21)(H2,15,16,17);5-7,11H,3,8,13H2,1-2H3;1-3,9,15-16H,4-5H2,(H,17,18)(H2,12,13,14);;;/q2*-1;;-1;;;;.

What are the key properties of ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium)?

ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium) has a molecular weight of 1995.58 g/mol, XLogP of 3.34, 29 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-3-(3-methylbenzene-5-id-1-yl)propanoate;ethyl 6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoate;3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid;2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetic acid;6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-3-(3-methylbenzene-5-id-1-yl)-5-oxohexanoic acid;tris(yttrium) is sourced from PubChem (CID 162134644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).