[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate

C47H53N9O9 — CID 137128859

About [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate

[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate (PubChem CID 137128859) has the molecular formula C47H53N9O9 and a molecular weight of 888.00 g/mol. Its IUPAC name is [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate
• PubChem CID: 137128859
• Molecular Formula: C47H53N9O9
• Molecular Weight: 888.00 g/mol
• Exact Mass: 887.40
• IUPAC Name: [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate
• SMILES: [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)N2CCN(c3cc(C)c(OC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5O)c(C)c3)CC2)cc1
• InChI: InChI=1S/C47H53N9O9/c1-6-50-44(61)42(49)56(41(48)33-22-32(25(2)3)37(57)23-38(33)58)29-12-10-28(11-13-29)45(62)54-18-16-53(17-19-54)30-20-26(4)40(27(5)21-30)65-47(64)51-35-9-7-8-31-34(35)24-55(46(31)63)36-14-15-39(59)52-43(36)60/h7-13,20-23,25,36,46,48-49,57-58,63H,6,14-19,24H2,1-5H3,(H,50,61)(H,51,64)(H,52,59,60)/b48-41+,49-42+
• InChIKey: NCZDMTFWJJWRMS-TXKVLPIBSA-N
• XLogP: 4.97
• TPSA: 252.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.00
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate?

The IUPAC name of [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate (CID 137128859) is [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate.

What is the SMILES notation for [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate?

The canonical SMILES for [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate is [H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)N2CCN(c3cc(C)c(OC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5O)c(C)c3)CC2)cc1.

What is the InChIKey of [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate?

The InChIKey is NCZDMTFWJJWRMS-TXKVLPIBSA-N. The full InChI is InChI=1S/C47H53N9O9/c1-6-50-44(61)42(49)56(41(48)33-22-32(25(2)3)37(57)23-38(33)58)29-12-10-28(11-13-29)45(62)54-18-16-53(17-19-54)30-20-26(4)40(27(5)21-30)65-47(64)51-35-9-7-8-31-34(35)24-55(46(31)63)36-14-15-39(59)52-43(36)60/h7-13,20-23,25,36,46,48-49,57-58,63H,6,14-19,24H2,1-5H3,(H,50,61)(H,51,64)(H,52,59,60)/b48-41+,49-42+.

What are the key properties of [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate?

[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate has a molecular weight of 888.00 g/mol, XLogP of 4.97, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate is sourced from PubChem (CID 137128859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).