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

C103H97Br2N9O32 — CID 157449810

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

deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate (PubChem CID 157449810) has the molecular formula C103H97Br2N9O32 and a molecular weight of 2133.75 g/mol. Its IUPAC name is deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate.

Molecular Properties

• Compound Name: deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate
• PubChem CID: 157449810
• Molecular Formula: C103H97Br2N9O32
• Molecular Weight: 2133.75 g/mol
• Exact Mass: 2130.47
• IUPAC Name: deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate
• SMILES: C#CCCCO.COC(=O)[C@@H](N)Cc1c[nH]c2ccc(Br)cc12.COC(=O)[C@H](Cc1c[nH]c2ccc(Br)cc12)N1C(=O)c2ccccc2C1=O.COC(=O)[C@H](Cc1c[nH]c2ccc(C#CCCCO)cc12)N1C(=O)c2ccccc2C1=O.COC(=O)c1ccccc1C(=O)O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.O.O=C1CCC(=O)N1O.[2H]C#C
• InChI: InChI=1S/C25H22N2O5.C20H15BrN2O4.2C13H11NO6.C12H13BrN2O2.C9H8O4.C5H8O.C4H5NO3.C2H2.H2O/c1-32-25(31)22(27-23(29)18-8-4-5-9-19(18)24(27)30)14-17-15-26-21-11-10-16(13-20(17)21)7-3-2-6-12-28;1-27-20(26)17(8-11-10-22-16-7-6-12(21)9-15(11)16)23-18(24)13-4-2-3-5-14(13)19(23)25;2*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)4-7-6-15-11-3-2-8(13)5-9(7)11;1-13-9(12)7-5-3-2-4-6(7)8(10)11;1-2-3-4-5-6;6-3-1-2-4(7)5(3)8;1-2;/h4-5,8-11,13,15,22,26,28H,2,6,12,14H2,1H3;2-7,9-10,17,22H,8H2,1H3;2*2-5H,6-7H2,1H3;2-3,5-6,10,15H,4,14H2,1H3;2-5H,1H3,(H,10,11);1,6H,3-5H2;8H,1-2H2;1-2H;1H2/t22-;17-;;;10-;;;;;/m00..0...../s1/i;;;;;;;;1D
• InChIKey: VJUTWEYURDUVRC-BIXAFKSLSA-N
• XLogP: 9.86
• TPSA: 600.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.75
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?

The IUPAC name of deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate (CID 157449810) is deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate.

What is the SMILES notation for deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?

The canonical SMILES for deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(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]c2ccc(Br)cc12.COC(=O)[C@H](Cc1c[nH]c2ccc(Br)cc12)N1C(=O)c2ccccc2C1=O.COC(=O)[C@H](Cc1c[nH]c2ccc(C#CCCCO)cc12)N1C(=O)c2ccccc2C1=O.COC(=O)c1ccccc1C(=O)O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O.O.O=C1CCC(=O)N1O.[2H]C#C.

What is the InChIKey of deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?

The InChIKey is VJUTWEYURDUVRC-BIXAFKSLSA-N. The full InChI is InChI=1S/C25H22N2O5.C20H15BrN2O4.2C13H11NO6.C12H13BrN2O2.C9H8O4.C5H8O.C4H5NO3.C2H2.H2O/c1-32-25(31)22(27-23(29)18-8-4-5-9-19(18)24(27)30)14-17-15-26-21-11-10-16(13-20(17)21)7-3-2-6-12-28;1-27-20(26)17(8-11-10-22-16-7-6-12(21)9-15(11)16)23-18(24)13-4-2-3-5-14(13)19(23)25;2*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)4-7-6-15-11-3-2-8(13)5-9(7)11;1-13-9(12)7-5-3-2-4-6(7)8(10)11;1-2-3-4-5-6;6-3-1-2-4(7)5(3)8;1-2;/h4-5,8-11,13,15,22,26,28H,2,6,12,14H2,1H3;2-7,9-10,17,22H,8H2,1H3;2*2-5H,6-7H2,1H3;2-3,5-6,10,15H,4,14H2,1H3;2-5H,1H3,(H,10,11);1,6H,3-5H2;8H,1-2H2;1-2H;1H2/t22-;17-;;;10-;;;;;/m00..0...../s1/i;;;;;;;;1D;.

What are the key properties of deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate?

deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate has a molecular weight of 2133.75 g/mol, XLogP of 9.86, 23 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethyne;bis(2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl benzene-1,2-dicarboxylate);1-hydroxypyrrolidine-2,5-dione;2-methoxycarbonylbenzoic acid;methyl (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoate;methyl (2S)-3-(5-bromo-1H-indol-3-yl)-2-(1,3-dioxoisoindol-2-yl)propanoate;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-(5-hydroxypent-1-ynyl)-1H-indol-3-yl]propanoate;pent-4-yn-1-ol;hydrate is sourced from PubChem (CID 157449810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).