2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate

C75H71Br2N7O19 — CID 161377034

IUPAC2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate
SMILESC#CCCCO.COC(=O)[C@@H](N)Cc1c[nH]c2cc(Br)ccc12.COC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)N1C(=O)c2ccccc2C1=O.COC(=O)[C@H](Cc1c[nH]c2cc(C#CCCCO)ccc12)N1C(=O)c2ccccc2C1=O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.O
InChIInChI=1S/C25H22N2O5.C20H15BrN2O4.C13H11NO6.C12H13BrN2O2.C5H8O.H2O/c1-32-25(31)22(27-23(29)19-8-4-5-9-20(19)24(27)30)14-17-15-26-21-13-16(10-11-18(17)21)7-3-2-6-12-28;1-27-20(26)17(8-11-10-22-16-9-12(21)6-7-13(11)16)23-18(24)14-4-2-3-5-15(14)19(23)25;1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16;1-17-12(16)10(14)4-7-6-15-11-5-8(13)2-3-9(7)11;1-2-3-4-5-6;/h4-5,8-11,13,15,22,26,28H,2,6,12,14H2,1H3;2-7,9-10,17,22H,8H2,1H3;2-5H,6-7H2,1H3;2-3,5-6,10,15H,4,14H2,1H3;1,6H,3-5H2;1H2/t22-;17-;;10-;;/m00.0../s1
InChIKeyQEXYDONHHYNAEQ-WHEKXHFCSA-N
MW1534.23 g/mol
LogP8.22
Rot. Bonds18

About 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate

2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate (PubChem CID 161377034) has the molecular formula C75H71Br2N7O19 and a molecular weight of 1534.23 g/mol. Its IUPAC name is 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate.

Molecular Properties

Compound Name2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate
PubChem CID161377034
Molecular FormulaC75H71Br2N7O19
Molecular Weight1534.23 g/mol
Exact Mass1531.32
IUPAC Name2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate
SMILESC#CCCCO.COC(=O)[C@@H](N)Cc1c[nH]c2cc(Br)ccc12.COC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)N1C(=O)c2ccccc2C1=O.COC(=O)[C@H](Cc1c[nH]c2cc(C#CCCCO)ccc12)N1C(=O)c2ccccc2C1=O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.O
InChIInChI=1S/C25H22N2O5.C20H15BrN2O4.C13H11NO6.C12H13BrN2O2.C5H8O.H2O/c1-32-25(31)22(27-23(29)19-8-4-5-9-20(19)24(27)30)14-17-15-26-21-13-16(10-11-18(17)21)7-3-2-6-12-28;1-27-20(26)17(8-11-10-22-16-9-12(21)6-7-13(11)16)23-18(24)14-4-2-3-5-15(14)19(23)25;1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16;1-17-12(16)10(14)4-7-6-15-11-5-8(13)2-3-9(7)11;1-2-3-4-5-6;/h4-5,8-11,13,15,22,26,28H,2,6,12,14H2,1H3;2-7,9-10,17,22H,8H2,1H3;2-5H,6-7H2,1H3;2-3,5-6,10,15H,4,14H2,1H3;1,6H,3-5H2;1H2/t22-;17-;;10-;;/m00.0../s1
InChIKeyQEXYDONHHYNAEQ-WHEKXHFCSA-N
XLogP8.22
TPSA388.99 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001534.23
LogP ≤ 58.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?
The IUPAC name of 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate (CID 161377034) is 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate.
What is the SMILES notation for 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?
The canonical SMILES for 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate is C#CCCCO.COC(=O)[C@@H](N)Cc1c[nH]c2cc(Br)ccc12.COC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)N1C(=O)c2ccccc2C1=O.COC(=O)[C@H](Cc1c[nH]c2cc(C#CCCCO)ccc12)N1C(=O)c2ccccc2C1=O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.O.
What is the InChIKey of 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?
The InChIKey is QEXYDONHHYNAEQ-WHEKXHFCSA-N. The full InChI is InChI=1S/C25H22N2O5.C20H15BrN2O4.C13H11NO6.C12H13BrN2O2.C5H8O.H2O/c1-32-25(31)22(27-23(29)19-8-4-5-9-20(19)24(27)30)14-17-15-26-21-13-16(10-11-18(17)21)7-3-2-6-12-28;1-27-20(26)17(8-11-10-22-16-9-12(21)6-7-13(11)16)23-18(24)14-4-2-3-5-15(14)19(23)25;1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16;1-17-12(16)10(14)4-7-6-15-11-5-8(13)2-3-9(7)11;1-2-3-4-5-6;/h4-5,8-11,13,15,22,26,28H,2,6,12,14H2,1H3;2-7,9-10,17,22H,8H2,1H3;2-5H,6-7H2,1H3;2-3,5-6,10,15H,4,14H2,1H3;1,6H,3-5H2;1H2/t22-;17-;;10-;;/m00.0../s1.
What are the key properties of 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?
2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate has a molecular weight of 1534.23 g/mol, XLogP of 8.22, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate;methyl (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(6-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[6-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate is sourced from PubChem (CID 161377034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).