6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol

C52H57N7O16 — CID 176989843

About 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol

6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol (PubChem CID 176989843) has the molecular formula C52H57N7O16 and a molecular weight of 1036.06 g/mol. Its IUPAC name is 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol.

Molecular Properties

• Compound Name: 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol
• PubChem CID: 176989843
• Molecular Formula: C52H57N7O16
• Molecular Weight: 1036.06 g/mol
• Exact Mass: 1035.39
• IUPAC Name: 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol
• SMILES: C/C=C\C(=O)N(C=O)CCC(=O)Nc1cc(COC(=O)NCc2ccc(COc3ccc(NC(=O)NCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cc3)cc2)ccc1OC1CC(O)CC(C(=O)O)O1.CO
• InChI: InChI=1S/C51H53N7O15.CH4O/c1-2-3-45(63)57(29-59)19-18-44(62)55-39-21-33(9-16-41(39)72-46-23-36(60)22-42(73-46)49(66)67)28-71-51(69)53-24-30-4-6-31(7-5-30)27-70-37-12-10-35(11-13-37)54-50(68)52-25-32-8-14-38-34(20-32)26-58(48(38)65)40-15-17-43(61)56-47(40)64;1-2/h2-14,16,20-21,29,36,40,42,46,60H,15,17-19,22-28H2,1H3,(H,53,69)(H,55,62)(H,66,67)(H2,52,54,68)(H,56,61,64);2H,1H3/b3-2-
• InChIKey: RABOFHSCLPVNRT-OLGQORCHSA-N
• XLogP: 3.60
• TPSA: 317.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.06
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol?

The IUPAC name of 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol (CID 176989843) is 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol.

What is the SMILES notation for 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol?

The canonical SMILES for 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol is C/C=C\C(=O)N(C=O)CCC(=O)Nc1cc(COC(=O)NCc2ccc(COc3ccc(NC(=O)NCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)cc3)cc2)ccc1OC1CC(O)CC(C(=O)O)O1.CO.

What is the InChIKey of 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol?

The InChIKey is RABOFHSCLPVNRT-OLGQORCHSA-N. The full InChI is InChI=1S/C51H53N7O15.CH4O/c1-2-3-45(63)57(29-59)19-18-44(62)55-39-21-33(9-16-41(39)72-46-23-36(60)22-42(73-46)49(66)67)28-71-51(69)53-24-30-4-6-31(7-5-30)27-70-37-12-10-35(11-13-37)54-50(68)52-25-32-8-14-38-34(20-32)26-58(48(38)65)40-15-17-43(61)56-47(40)64;1-2/h2-14,16,20-21,29,36,40,42,46,60H,15,17-19,22-28H2,1H3,(H,53,69)(H,55,62)(H,66,67)(H2,52,54,68)(H,56,61,64);2H,1H3/b3-2-;.

What are the key properties of 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol?

6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol has a molecular weight of 1036.06 g/mol, XLogP of 3.60, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol is sourced from PubChem (CID 176989843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).