2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione

C69H90N10O12 — CID 158603698

IUPAC2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CC(C)(C)[C@@H](CN1C(=O)c2ccccc2C1=O)N=C=O.CC(C)(C)[C@H](N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H56N6O7.C15H16N2O3.C14H18N2O2/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51;1-15(2,3)12(16-9-18)8-17-13(19)10-6-4-5-7-11(10)14(17)20;1-14(2,3)11(15)8-16-12(17)9-6-4-5-7-10(9)13(16)18/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53);4-7,12H,8H2,1-3H3;4-7,11H,8,15H2,1-3H3/t26-,27-,28-,29+,30-,31-;12-;11-/m011/s1
InChIKeyHVYKTRBGYQOKTH-LFNHLMSESA-N
MW1251.54 g/mol
LogP7.42
Rot. Bonds13

About 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione

2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione (PubChem CID 158603698) has the molecular formula C69H90N10O12 and a molecular weight of 1251.54 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione
PubChem CID158603698
Molecular FormulaC69H90N10O12
Molecular Weight1251.54 g/mol
Exact Mass1250.67
IUPAC Name2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CC(C)(C)[C@@H](CN1C(=O)c2ccccc2C1=O)N=C=O.CC(C)(C)[C@H](N)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H56N6O7.C15H16N2O3.C14H18N2O2/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51;1-15(2,3)12(16-9-18)8-17-13(19)10-6-4-5-7-11(10)14(17)20;1-14(2,3)11(15)8-16-12(17)9-6-4-5-7-10(9)13(16)18/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53);4-7,12H,8H2,1-3H3;4-7,11H,8,15H2,1-3H3/t26-,27-,28-,29+,30-,31-;12-;11-/m011/s1
InChIKeyHVYKTRBGYQOKTH-LFNHLMSESA-N
XLogP7.42
TPSA304.30 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.54
LogP ≤ 57.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione (CID 158603698) is 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)c3ccccc3C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.CC(C)(C)[C@@H](CN1C(=O)c2ccccc2C1=O)N=C=O.CC(C)(C)[C@H](N)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione?
The InChIKey is HVYKTRBGYQOKTH-LFNHLMSESA-N. The full InChI is InChI=1S/C40H56N6O7.C15H16N2O3.C14H18N2O2/c1-7-21-41-34(49)32(47)27-19-13-11-9-8-10-12-14-20-28(37(52)45-22-26-30(40(26,5)6)31(45)33(48)42-27)43-38(53)44-29(39(2,3)4)23-46-35(50)24-17-15-16-18-25(24)36(46)51;1-15(2,3)12(16-9-18)8-17-13(19)10-6-4-5-7-11(10)14(17)20;1-14(2,3)11(15)8-16-12(17)9-6-4-5-7-10(9)13(16)18/h7,15-18,26-31H,1,8-14,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,53);4-7,12H,8H2,1-3H3;4-7,11H,8,15H2,1-3H3/t26-,27-,28-,29+,30-,31-;12-;11-/m011/s1.
What are the key properties of 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione?
2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione has a molecular weight of 1251.54 g/mol, XLogP of 7.42, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3,3-dimethylbutyl]isoindole-1,3-dione;2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide;2-[(2S)-2-isocyanato-3,3-dimethylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 158603698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).