2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate

C82H120N8O17 — CID 91035101

IUPAC2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate
SMILESC/N=C(\NC)NOC(C)C(C)(C)CC(C)COc1ccc(C[C@@H](C(=O)OC)N(C)C)cc1.COC(=O)[C@H](Cc1ccc(OCC(C)CC(C)(C)C(C)O)cc1)N(C)C.COC(=O)[C@H](Cc1ccc(OCC(C)CC(C)(C)C(C)ON2C(=O)c3ccccc3C2=O)cc1)N(C)C.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C29H38N2O6.C24H42N4O4.C21H35NO4.C8H5NO3/c1-19(18-36-22-14-12-21(13-15-22)16-25(30(5)6)28(34)35-7)17-29(3,4)20(2)37-31-26(32)23-10-8-9-11-24(23)27(31)33;1-17(15-24(3,4)18(2)32-27-23(25-5)26-6)16-31-20-12-10-19(11-13-20)14-21(28(7)8)22(29)30-9;1-15(13-21(3,4)16(2)23)14-26-18-10-8-17(9-11-18)12-19(22(5)6)20(24)25-7;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h8-15,19-20,25H,16-18H2,1-7H3;10-13,17-18,21H,14-16H2,1-9H3,(H2,25,26,27);8-11,15-16,19,23H,12-14H2,1-7H3;1-4,12H/t19?,20?,25-;17?,18?,21-;15?,16?,19-;/m000./s1
InChIKeyVCZGVCWUALEQBY-GLZOCXGLSA-N
MW1489.90 g/mol
LogP11.07
Rot. Bonds34

About 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate

2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate (PubChem CID 91035101) has the molecular formula C82H120N8O17 and a molecular weight of 1489.90 g/mol. Its IUPAC name is 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate.

Molecular Properties

Compound Name2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate
PubChem CID91035101
Molecular FormulaC82H120N8O17
Molecular Weight1489.90 g/mol
Exact Mass1488.88
IUPAC Name2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate
SMILESC/N=C(\NC)NOC(C)C(C)(C)CC(C)COc1ccc(C[C@@H](C(=O)OC)N(C)C)cc1.COC(=O)[C@H](Cc1ccc(OCC(C)CC(C)(C)C(C)O)cc1)N(C)C.COC(=O)[C@H](Cc1ccc(OCC(C)CC(C)(C)C(C)ON2C(=O)c3ccccc3C2=O)cc1)N(C)C.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C29H38N2O6.C24H42N4O4.C21H35NO4.C8H5NO3/c1-19(18-36-22-14-12-21(13-15-22)16-25(30(5)6)28(34)35-7)17-29(3,4)20(2)37-31-26(32)23-10-8-9-11-24(23)27(31)33;1-17(15-24(3,4)18(2)32-27-23(25-5)26-6)16-31-20-12-10-19(11-13-20)14-21(28(7)8)22(29)30-9;1-15(13-21(3,4)16(2)23)14-26-18-10-8-17(9-11-18)12-19(22(5)6)20(24)25-7;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h8-15,19-20,25H,16-18H2,1-7H3;10-13,17-18,21H,14-16H2,1-9H3,(H2,25,26,27);8-11,15-16,19,23H,12-14H2,1-7H3;1-4,12H/t19?,20?,25-;17?,18?,21-;15?,16?,19-;/m000./s1
InChIKeyVCZGVCWUALEQBY-GLZOCXGLSA-N
XLogP11.07
TPSA286.41 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.90
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate?
The IUPAC name of 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate (CID 91035101) is 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate.
What is the SMILES notation for 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate?
The canonical SMILES for 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate is C/N=C(\NC)NOC(C)C(C)(C)CC(C)COc1ccc(C[C@@H](C(=O)OC)N(C)C)cc1.COC(=O)[C@H](Cc1ccc(OCC(C)CC(C)(C)C(C)O)cc1)N(C)C.COC(=O)[C@H](Cc1ccc(OCC(C)CC(C)(C)C(C)ON2C(=O)c3ccccc3C2=O)cc1)N(C)C.O=C1c2ccccc2C(=O)N1O.
What is the InChIKey of 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate?
The InChIKey is VCZGVCWUALEQBY-GLZOCXGLSA-N. The full InChI is InChI=1S/C29H38N2O6.C24H42N4O4.C21H35NO4.C8H5NO3/c1-19(18-36-22-14-12-21(13-15-22)16-25(30(5)6)28(34)35-7)17-29(3,4)20(2)37-31-26(32)23-10-8-9-11-24(23)27(31)33;1-17(15-24(3,4)18(2)32-27-23(25-5)26-6)16-31-20-12-10-19(11-13-20)14-21(28(7)8)22(29)30-9;1-15(13-21(3,4)16(2)23)14-26-18-10-8-17(9-11-18)12-19(22(5)6)20(24)25-7;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h8-15,19-20,25H,16-18H2,1-7H3;10-13,17-18,21H,14-16H2,1-9H3,(H2,25,26,27);8-11,15-16,19,23H,12-14H2,1-7H3;1-4,12H/t19?,20?,25-;17?,18?,21-;15?,16?,19-;/m000./s1.
What are the key properties of 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate?
2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate has a molecular weight of 1489.90 g/mol, XLogP of 11.07, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyisoindole-1,3-dione;methyl (2S)-2-(dimethylamino)-3-[4-[5-[(N,N'-dimethylcarbamimidoyl)amino]oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-[5-(1,3-dioxoisoindol-2-yl)oxy-2,4,4-trimethylhexoxy]phenyl]propanoate;methyl (2S)-2-(dimethylamino)-3-[4-(5-hydroxy-2,4,4-trimethylhexoxy)phenyl]propanoate is sourced from PubChem (CID 91035101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).