tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C90H128N6O24 — CID 159103412

About tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 159103412) has the molecular formula C90H128N6O24 and a molecular weight of 1678.03 g/mol. Its IUPAC name is tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 159103412
• Molecular Formula: C90H128N6O24
• Molecular Weight: 1678.03 g/mol
• Exact Mass: 1676.90
• IUPAC Name: tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1CCC(C(=O)C[C@@H](COCc2ccccc2)C(=O)OCc2ccccc2)(C(C)O)N1C(=O)OC(C)(C)C.CC1CCC(C(=O)O)(C(C)O)N1C(=O)OC(C)(C)C.CC1CCC2(C(=O)N([C@@H](CO)C(=O)O)C2C)N1C(=O)OC(C)(C)C.CC1CCC2(C(=O)N([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)C2C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41NO7.C30H38N2O6.C16H26N2O6.C13H23NO5/c1-22-16-17-31(23(2)33,32(22)29(36)39-30(3,4)5)27(34)18-26(21-37-19-24-12-8-6-9-13-24)28(35)38-20-25-14-10-7-11-15-25;1-21-16-17-30(32(21)28(35)38-29(3,4)5)22(2)31(27(30)34)25(20-36-18-23-12-8-6-9-13-23)26(33)37-19-24-14-10-7-11-15-24;1-9-6-7-16(18(9)14(23)24-15(3,4)5)10(2)17(13(16)22)11(8-19)12(20)21;1-8-6-7-13(9(2)15,10(16)17)14(8)11(18)19-12(3,4)5/h6-15,22-23,26,33H,16-21H2,1-5H3;6-15,21-22,25H,16-20H2,1-5H3;9-11,19H,6-8H2,1-5H3,(H,20,21);8-9,15H,6-7H2,1-5H3,(H,16,17)/t22?,23?,26-,31?;21?,22?,25-,30?;9?,10?,11-,16?;/m000./s1
• InChIKey: KDONILOCNIYQLP-CJCQTRNTSA-N
• XLogP: 12.20
• TPSA: 382.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.03
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 159103412) is tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC1CCC(C(=O)C[C@@H](COCc2ccccc2)C(=O)OCc2ccccc2)(C(C)O)N1C(=O)OC(C)(C)C.CC1CCC(C(=O)O)(C(C)O)N1C(=O)OC(C)(C)C.CC1CCC2(C(=O)N([C@@H](CO)C(=O)O)C2C)N1C(=O)OC(C)(C)C.CC1CCC2(C(=O)N([C@@H](COCc3ccccc3)C(=O)OCc3ccccc3)C2C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KDONILOCNIYQLP-CJCQTRNTSA-N. The full InChI is InChI=1S/C31H41NO7.C30H38N2O6.C16H26N2O6.C13H23NO5/c1-22-16-17-31(23(2)33,32(22)29(36)39-30(3,4)5)27(34)18-26(21-37-19-24-12-8-6-9-13-24)28(35)38-20-25-14-10-7-11-15-25;1-21-16-17-30(32(21)28(35)38-29(3,4)5)22(2)31(27(30)34)25(20-36-18-23-12-8-6-9-13-23)26(33)37-19-24-14-10-7-11-15-24;1-9-6-7-16(18(9)14(23)24-15(3,4)5)10(2)17(13(16)22)11(8-19)12(20)21;1-8-6-7-13(9(2)15,10(16)17)14(8)11(18)19-12(3,4)5/h6-15,22-23,26,33H,16-21H2,1-5H3;6-15,21-22,25H,16-20H2,1-5H3;9-11,19H,6-8H2,1-5H3,(H,20,21);8-9,15H,6-7H2,1-5H3,(H,16,17)/t22?,23?,26-,31?;21?,22?,25-,30?;9?,10?,11-,16?;/m000./s1.

What are the key properties of tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1678.03 g/mol, XLogP of 12.20, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159103412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).