tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

C62H79N11O11 — CID 175915519

About tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 175915519) has the molecular formula C62H79N11O11 and a molecular weight of 1154.38 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 175915519
• Molecular Formula: C62H79N11O11
• Molecular Weight: 1154.38 g/mol
• Exact Mass: 1153.60
• IUPAC Name: tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• SMILES: C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(OCCCCCCOCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C62H79N11O11/c1-43(64-56(76)46-10-9-11-48(40-46)67-62(23-27-72(28-24-62)60(79)84-61(2,3)4)59-66-55(68-69-59)45-20-25-63-26-21-45)44-12-15-50(16-13-44)83-34-8-6-5-7-33-80-36-38-82-39-37-81-35-22-54(75)71-31-29-70(30-32-71)49-14-17-51-47(41-49)42-73(58(51)78)52-18-19-53(74)65-57(52)77/h9-17,20-21,25-26,40-41,43,52,67H,5-8,18-19,22-24,27-39,42H2,1-4H3,(H,64,76)(H,65,74,77)(H,66,68,69)/t43-,52?/m1/s1
• InChIKey: DFGNBOPPUBRVGM-WKPGLIMXSA-N
• XLogP: 7.18
• TPSA: 252.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.38
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 175915519) is tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc(OCCCCCCOCCOCCOCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

The InChIKey is DFGNBOPPUBRVGM-WKPGLIMXSA-N. The full InChI is InChI=1S/C62H79N11O11/c1-43(64-56(76)46-10-9-11-48(40-46)67-62(23-27-72(28-24-62)60(79)84-61(2,3)4)59-66-55(68-69-59)45-20-25-63-26-21-45)44-12-15-50(16-13-44)83-34-8-6-5-7-33-80-36-38-82-39-37-81-35-22-54(75)71-31-29-70(30-32-71)49-14-17-51-47(41-49)42-73(58(51)78)52-18-19-53(74)65-57(52)77/h9-17,20-21,25-26,40-41,43,52,67H,5-8,18-19,22-24,27-39,42H2,1-4H3,(H,64,76)(H,65,74,77)(H,66,68,69)/t43-,52?/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 1154.38 g/mol, XLogP of 7.18, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175915519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).