1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide

C46H55N9O8 — CID 136501612

About 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide (PubChem CID 136501612) has the molecular formula C46H55N9O8 and a molecular weight of 862.00 g/mol. Its IUPAC name is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
• PubChem CID: 136501612
• Molecular Formula: C46H55N9O8
• Molecular Weight: 862.00 g/mol
• Exact Mass: 861.42
• IUPAC Name: 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@@H](CC(C)C)C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C46H55N9O8/c1-6-47-45(62)41-52-51-40(32-21-31(26(4)5)37(56)22-38(32)57)55(41)29-12-10-27(11-13-29)23-53-18-16-28(17-19-53)42(59)49-35(20-25(2)3)43(60)48-34-9-7-8-30-33(34)24-54(46(30)63)36-14-15-39(58)50-44(36)61/h7-13,21-22,25-26,28,35-36,56-57H,6,14-20,23-24H2,1-5H3,(H,47,62)(H,48,60)(H,49,59)(H,50,58,61)/t35-,36?/m0/s1
• InChIKey: SUYJWBCKLNDGOI-TYIYNAFKSA-N
• XLogP: 4.36
• TPSA: 228.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.00
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide (CID 136501612) is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@@H](CC(C)C)C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?

The InChIKey is SUYJWBCKLNDGOI-TYIYNAFKSA-N. The full InChI is InChI=1S/C46H55N9O8/c1-6-47-45(62)41-52-51-40(32-21-31(26(4)5)37(56)22-38(32)57)55(41)29-12-10-27(11-13-29)23-53-18-16-28(17-19-53)42(59)49-35(20-25(2)3)43(60)48-34-9-7-8-30-33(34)24-54(46(30)63)36-14-15-39(58)50-44(36)61/h7-13,21-22,25-26,28,35-36,56-57H,6,14-20,23-24H2,1-5H3,(H,47,62)(H,48,60)(H,49,59)(H,50,58,61)/t35-,36?/m0/s1.

What are the key properties of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide has a molecular weight of 862.00 g/mol, XLogP of 4.36, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 136501612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).