tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione

C70H96N8O19 — CID 167652620

IUPACtert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.O=C1CC[C@H](N2Cc3cc(O[C@H]4CCNC4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C26H37N3O7.C18H20N2O4.C17H22N2O5.C9H17NO3/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6;21-12-1-4-16(17(22)8-12)20-10-11-7-13(2-3-15(11)18(20)23)24-14-5-6-19-9-14;1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);2-3,7,14,16,19H,1,4-6,8-10H2;4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);7,11H,4-6H2,1-3H3/t18-,20?;14-,16-;13-;7-/m0001/s1
InChIKeyQUGANFUSKVFAHP-CXEYIWBJSA-N
MW1353.57 g/mol
LogP6.39
Rot. Bonds15

About tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione

tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 167652620) has the molecular formula C70H96N8O19 and a molecular weight of 1353.57 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID167652620
Molecular FormulaC70H96N8O19
Molecular Weight1353.57 g/mol
Exact Mass1352.68
IUPAC Nametert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.O=C1CC[C@H](N2Cc3cc(O[C@H]4CCNC4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C26H37N3O7.C18H20N2O4.C17H22N2O5.C9H17NO3/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6;21-12-1-4-16(17(22)8-12)20-10-11-7-13(2-3-15(11)18(20)23)24-14-5-6-19-9-14;1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);2-3,7,14,16,19H,1,4-6,8-10H2;4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);7,11H,4-6H2,1-3H3/t18-,20?;14-,16-;13-;7-/m0001/s1
InChIKeyQUGANFUSKVFAHP-CXEYIWBJSA-N
XLogP6.39
TPSA363.88 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.57
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
CID 176888224
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carboxylate
CID 166154254
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
CID 166154226
tert-butyl (3R,4R)-3-[[2-[(3R)-2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-4-methylpiperidine-1-carboxylate
CID 175844431
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 167652620) is tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.O=C1CC[C@H](N2Cc3cc(O[C@H]4CCNC4)ccc3C2=O)C(=O)C1.
What is the InChIKey of tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is QUGANFUSKVFAHP-CXEYIWBJSA-N. The full InChI is InChI=1S/C26H37N3O7.C18H20N2O4.C17H22N2O5.C9H17NO3/c1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6;21-12-1-4-16(17(22)8-12)20-10-11-7-13(2-3-15(11)18(20)23)24-14-5-6-19-9-14;1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);2-3,7,14,16,19H,1,4-6,8-10H2;4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);7,11H,4-6H2,1-3H3/t18-,20?;14-,16-;13-;7-/m0001/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione?
tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1353.57 g/mol, XLogP of 6.39, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 167652620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).