(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride

C130H155ClN20O39 — CID 161313419

About (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride

(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride (PubChem CID 161313419) has the molecular formula C130H155ClN20O39 and a molecular weight of 2657.22 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride
• PubChem CID: 161313419
• Molecular Formula: C130H155ClN20O39
• Molecular Weight: 2657.22 g/mol
• Exact Mass: 2655.04
• IUPAC Name: (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride
• SMILES: CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cccc(N3CCOCC3=O)c2)C1=O.Cl.NC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(N5CCOCC5=O)c4)C3=O)ccc21.[C-]#[N+]c1ccc(N)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H43N5O11.C34H41N5O10.C24H25N5O6.C18H25N3O4.C18H20N2O8.ClH/c1-22(42)50-29(30-32(45)40(15-17-49-30)26-11-9-10-25(19-26)39-14-16-48-21-28(39)43)31(44)38-24-12-13-27(37-8)23(18-24)20-41(33(46)51-35(2,3)4)34(47)52-36(5,6)7;1-33(2,3)48-31(44)39(32(45)49-34(4,5)6)19-21-17-22(11-12-25(21)35-7)36-29(42)27(41)28-30(43)38(14-16-47-28)24-10-8-9-23(18-24)37-13-15-46-20-26(37)40;25-22-18-5-4-15(10-14(18)12-26-22)27-23(32)20(31)21-24(33)29(7-9-35-21)17-3-1-2-16(11-17)28-6-8-34-13-19(28)30;1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)11-12-10-13(19)8-9-14(12)20-7;1-11(21)28-16(18(24)25)15-17(23)20(6-8-27-15)13-4-2-3-12(9-13)19-5-7-26-10-14(19)22;/h9-13,18-19,29-30H,14-17,20-21H2,1-7H3,(H,38,44);8-12,17-18,27-28,41H,13-16,19-20H2,1-6H3,(H,36,42);1-5,10-11,20-21,31H,6-9,12-13H2,(H2,25,26)(H,27,32);8-10H,11,19H2,1-6H3;2-4,9,15-16H,5-8,10H2,1H3,(H,24,25);1H/t29-,30-;27-,28-;20-,21-;;15-,16-;/m111.1./s1
• InChIKey: JKLPLIXDRLJQQG-PLPRBJDESA-N
• XLogP: 13.29
• TPSA: 698.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2657.22
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride?

The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride (CID 161313419) is (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride.

What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride?

The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride is CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cccc(N3CCOCC3=O)c2)C1=O.Cl.NC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(N5CCOCC5=O)c4)C3=O)ccc21.[C-]#[N+]c1ccc(N)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.[C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride?

The InChIKey is JKLPLIXDRLJQQG-PLPRBJDESA-N. The full InChI is InChI=1S/C36H43N5O11.C34H41N5O10.C24H25N5O6.C18H25N3O4.C18H20N2O8.ClH/c1-22(42)50-29(30-32(45)40(15-17-49-30)26-11-9-10-25(19-26)39-14-16-48-21-28(39)43)31(44)38-24-12-13-27(37-8)23(18-24)20-41(33(46)51-35(2,3)4)34(47)52-36(5,6)7;1-33(2,3)48-31(44)39(32(45)49-34(4,5)6)19-21-17-22(11-12-25(21)35-7)36-29(42)27(41)28-30(43)38(14-16-47-28)24-10-8-9-23(18-24)37-13-15-46-20-26(37)40;25-22-18-5-4-15(10-14(18)12-26-22)27-23(32)20(31)21-24(33)29(7-9-35-21)17-3-1-2-16(11-17)28-6-8-34-13-19(28)30;1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)11-12-10-13(19)8-9-14(12)20-7;1-11(21)28-16(18(24)25)15-17(23)20(6-8-27-15)13-4-2-3-12(9-13)19-5-7-26-10-14(19)22;/h9-13,18-19,29-30H,14-17,20-21H2,1-7H3,(H,38,44);8-12,17-18,27-28,41H,13-16,19-20H2,1-6H3,(H,36,42);1-5,10-11,20-21,31H,6-9,12-13H2,(H2,25,26)(H,27,32);8-10H,11,19H2,1-6H3;2-4,9,15-16H,5-8,10H2,1H3,(H,24,25);1H/t29-,30-;27-,28-;20-,21-;;15-,16-;/m111.1./s1.

What are the key properties of (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride?

(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride has a molecular weight of 2657.22 g/mol, XLogP of 13.29, 27 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetic acid;(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetamide;[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate;tert-butyl N-[(5-amino-2-isocyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetyl]amino]-2-isocyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrochloride is sourced from PubChem (CID 161313419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).