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

C59H74N10O11 — CID 175915633

About tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 175915633) has the molecular formula C59H74N10O11 and a molecular weight of 1099.30 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 175915633
• Molecular Formula: C59H74N10O11
• Molecular Weight: 1099.30 g/mol
• Exact Mass: 1098.55
• IUPAC Name: tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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(OCCCCCCOCCOCCOCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C59H74N10O11/c1-40(61-53(72)43-12-9-13-44(38-43)65-59(25-29-68(30-26-59)57(75)80-58(2,3)4)56-64-52(66-67-56)42-23-27-60-28-24-42)41-17-19-45(20-18-41)79-33-8-6-5-7-31-76-34-36-78-37-35-77-32-11-16-50(70)62-48-15-10-14-46-47(48)39-69(55(46)74)49-21-22-51(71)63-54(49)73/h9-10,12-15,17-20,23-24,27-28,38,40,49,65H,5-8,11,16,21-22,25-26,29-37,39H2,1-4H3,(H,61,72)(H,62,70)(H,63,71,73)(H,64,66,67)/t40-,49?/m1/s1
• InChIKey: WDOTUOHVNKACML-NUJKLWKHSA-N
• XLogP: 7.86
• TPSA: 257.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.30
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 175915633) is tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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(OCCCCCCOCCOCCOCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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 WDOTUOHVNKACML-NUJKLWKHSA-N. The full InChI is InChI=1S/C59H74N10O11/c1-40(61-53(72)43-12-9-13-44(38-43)65-59(25-29-68(30-26-59)57(75)80-58(2,3)4)56-64-52(66-67-56)42-23-27-60-28-24-42)41-17-19-45(20-18-41)79-33-8-6-5-7-31-76-34-36-78-37-35-77-32-11-16-50(70)62-48-15-10-14-46-47(48)39-69(55(46)74)49-21-22-51(71)63-54(49)73/h9-10,12-15,17-20,23-24,27-28,38,40,49,65H,5-8,11,16,21-22,25-26,29-37,39H2,1-4H3,(H,61,72)(H,62,70)(H,63,71,73)(H,64,66,67)/t40-,49?/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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 1099.30 g/mol, XLogP of 7.86, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(1R)-1-[4-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]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 175915633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).