(2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate

C91H98N14O25 — CID 167568917

About (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate

(2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 167568917) has the molecular formula C91H98N14O25 and a molecular weight of 1787.86 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
• PubChem CID: 167568917
• Molecular Formula: C91H98N14O25
• Molecular Weight: 1787.86 g/mol
• Exact Mass: 1786.68
• IUPAC Name: (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2cccc([C@@H]3COc4cccnc4O3)c2)no1)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2cccc([C@@H]3COc4cccnc4O3)c2)no1.N[C@H](CO)Cc1nc(-c2cccc([C@@H]3COc4cccnc4O3)c2)no1
• InChI: InChI=1S/C30H30N4O7.C23H26N4O6.C20H24N2O8.C18H18N4O4/c1-30(2,3)40-29(36)32-22(28(35)38-17-19-9-5-4-6-10-19)16-25-33-26(34-41-25)21-12-7-11-20(15-21)24-18-37-23-13-8-14-31-27(23)39-24;1-23(2,3)32-22(29)25-16(12-28)11-19-26-20(27-33-19)15-7-4-6-14(10-15)18-13-30-17-8-5-9-24-21(17)31-18;1-20(2,3)29-19(27)21-14(18(26)28-12-13-7-5-4-6-8-13)11-17(25)30-22-15(23)9-10-16(22)24;19-13(9-23)8-16-21-17(22-26-16)12-4-1-3-11(7-12)15-10-24-14-5-2-6-20-18(14)25-15/h4-15,22,24H,16-18H2,1-3H3,(H,32,36);4-10,16,18,28H,11-13H2,1-3H3,(H,25,29);4-8,14H,9-12H2,1-3H3,(H,21,27);1-7,13,15,23H,8-10,19H2/t22-,24-;16-,18-;14-;13-,15-/m0000/s1
• InChIKey: FQGXNAACSKBWSR-GFHIRHQJSA-N
• XLogP: 11.02
• TPSA: 508.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.86
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

The IUPAC name of (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate (CID 167568917) is (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate.

What is the SMILES notation for (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

The canonical SMILES for (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1nc(-c2cccc([C@@H]3COc4cccnc4O3)c2)no1)C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2cccc([C@@H]3COc4cccnc4O3)c2)no1.N[C@H](CO)Cc1nc(-c2cccc([C@@H]3COc4cccnc4O3)c2)no1.

What is the InChIKey of (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

The InChIKey is FQGXNAACSKBWSR-GFHIRHQJSA-N. The full InChI is InChI=1S/C30H30N4O7.C23H26N4O6.C20H24N2O8.C18H18N4O4/c1-30(2,3)40-29(36)32-22(28(35)38-17-19-9-5-4-6-10-19)16-25-33-26(34-41-25)21-12-7-11-20(15-21)24-18-37-23-13-8-14-31-27(23)39-24;1-23(2,3)32-22(29)25-16(12-28)11-19-26-20(27-33-19)15-7-4-6-14(10-15)18-13-30-17-8-5-9-24-21(17)31-18;1-20(2,3)29-19(27)21-14(18(26)28-12-13-7-5-4-6-8-13)11-17(25)30-22-15(23)9-10-16(22)24;19-13(9-23)8-16-21-17(22-26-16)12-4-1-3-11(7-12)15-10-24-14-5-2-6-20-18(14)25-15/h4-15,22,24H,16-18H2,1-3H3,(H,32,36);4-10,16,18,28H,11-13H2,1-3H3,(H,25,29);4-8,14H,9-12H2,1-3H3,(H,21,27);1-7,13,15,23H,8-10,19H2/t22-,24-;16-,18-;14-;13-,15-/m0000/s1.

What are the key properties of (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

(2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 1787.86 g/mol, XLogP of 11.02, 26 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 167568917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).