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

C55H68N10O9 — CID 168970128

About tert-butyl 4-[3-[[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 168970128) has the molecular formula C55H68N10O9 and a molecular weight of 1013.21 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 168970128
• Molecular Formula: C55H68N10O9
• Molecular Weight: 1013.21 g/mol
• Exact Mass: 1012.52
• IUPAC Name: tert-butyl 4-[3-[[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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)c1cccc(OCCCCCOCCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C55H68N10O9/c1-37(58-49(67)40-13-8-14-41(34-40)61-55(22-27-64(28-23-55)53(70)74-54(2,3)4)52-60-48(62-63-52)38-20-24-56-25-21-38)39-12-9-15-42(35-39)73-32-7-5-6-29-71-30-11-31-72-33-26-57-45-17-10-16-43-44(45)36-65(51(43)69)46-18-19-47(66)59-50(46)68/h8-10,12-17,20-21,24-25,34-35,37,46,57,61H,5-7,11,18-19,22-23,26-33,36H2,1-4H3,(H,58,67)(H,59,66,68)(H,60,62,63)/t37-,46?/m1/s1
• InChIKey: YHWFVDKEGUUERL-DIKSTQFWSA-N
• XLogP: 7.54
• TPSA: 231.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.21
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 168970128) is tert-butyl 4-[3-[[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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)c1cccc(OCCCCCOCCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

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

The InChIKey is YHWFVDKEGUUERL-DIKSTQFWSA-N. The full InChI is InChI=1S/C55H68N10O9/c1-37(58-49(67)40-13-8-14-41(34-40)61-55(22-27-64(28-23-55)53(70)74-54(2,3)4)52-60-48(62-63-52)38-20-24-56-25-21-38)39-12-9-15-42(35-39)73-32-7-5-6-29-71-30-11-31-72-33-26-57-45-17-10-16-43-44(45)36-65(51(43)69)46-18-19-47(66)59-50(46)68/h8-10,12-17,20-21,24-25,34-35,37,46,57,61H,5-7,11,18-19,22-23,26-33,36H2,1-4H3,(H,58,67)(H,59,66,68)(H,60,62,63)/t37-,46?/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]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-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 1013.21 g/mol, XLogP of 7.54, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(1R)-1-[3-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168970128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).