tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide

C51H75N13O16 — CID 167639988

About tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide

tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide (PubChem CID 167639988) has the molecular formula C51H75N13O16 and a molecular weight of 1126.24 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide
• PubChem CID: 167639988
• Molecular Formula: C51H75N13O16
• Molecular Weight: 1126.24 g/mol
• Exact Mass: 1125.55
• IUPAC Name: tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide
• SMILES: C[C@@H](O)[C@@H](C(=O)NCc1ncco1)N1CC2(CCCN2)C1=O.C[C@@H](O)[C@@H](C(=O)NCc1ncco1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O.C[C@@H](O)[C@@H](C(=O)NCc1ncno1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C19H28N4O6.C18H27N5O6.C14H20N4O4/c1-12(24)14(15(25)21-10-13-20-7-9-28-13)22-11-19(16(22)26)6-5-8-23(19)17(27)29-18(2,3)4;1-11(24)13(14(25)19-8-12-20-10-21-29-12)22-9-18(15(22)26)6-5-7-23(18)16(27)28-17(2,3)4;1-9(19)11(12(20)16-7-10-15-5-6-22-10)18-8-14(13(18)21)3-2-4-17-14/h7,9,12,14,24H,5-6,8,10-11H2,1-4H3,(H,21,25);10-11,13,24H,5-9H2,1-4H3,(H,19,25);5-6,9,11,17,19H,2-4,7-8H2,1H3,(H,16,20)/t12-,14+,19?;11-,13+,18?;9-,11+,14?/m111/s1
• InChIKey: PAONPCXVPSIJBY-UFBLEGPDSA-N
• XLogP: -0.30
• TPSA: 371.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.24
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide?

The IUPAC name of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide (CID 167639988) is tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide.

What is the SMILES notation for tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide?

The canonical SMILES for tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide is C[C@@H](O)[C@@H](C(=O)NCc1ncco1)N1CC2(CCCN2)C1=O.C[C@@H](O)[C@@H](C(=O)NCc1ncco1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O.C[C@@H](O)[C@@H](C(=O)NCc1ncno1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide?

The InChIKey is PAONPCXVPSIJBY-UFBLEGPDSA-N. The full InChI is InChI=1S/C19H28N4O6.C18H27N5O6.C14H20N4O4/c1-12(24)14(15(25)21-10-13-20-7-9-28-13)22-11-19(16(22)26)6-5-8-23(19)17(27)29-18(2,3)4;1-11(24)13(14(25)19-8-12-20-10-21-29-12)22-9-18(15(22)26)6-5-7-23(18)16(27)28-17(2,3)4;1-9(19)11(12(20)16-7-10-15-5-6-22-10)18-8-14(13(18)21)3-2-4-17-14/h7,9,12,14,24H,5-6,8,10-11H2,1-4H3,(H,21,25);10-11,13,24H,5-9H2,1-4H3,(H,19,25);5-6,9,11,17,19H,2-4,7-8H2,1H3,(H,16,20)/t12-,14+,19?;11-,13+,18?;9-,11+,14?/m111/s1.

What are the key properties of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide?

tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide has a molecular weight of 1126.24 g/mol, XLogP of -0.30, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,3-oxazol-2-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate;(2S,3R)-3-hydroxy-N-(1,3-oxazol-2-ylmethyl)-2-(3-oxo-2,5-diazaspiro[3.4]octan-2-yl)butanamide is sourced from PubChem (CID 167639988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).