tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

C56H66N10O11 — CID 168969914

About tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 168969914) has the molecular formula C56H66N10O11 and a molecular weight of 1055.20 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]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-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 168969914
• Molecular Formula: C56H66N10O11
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.49
• IUPAC Name: tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cccc(C(=O)N[C@H]3CCOc4ccc(OCCCCCOCCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc43)c2)(c2nc(-c3ccncc3)n[nH]2)CC1
• InChI: InChI=1S/C56H66N10O11/c1-55(2,3)77-54(72)65-25-21-56(22-26-65,53-61-49(63-64-53)36-18-23-57-24-19-36)62-38-11-7-10-37(32-38)50(69)59-44-20-31-76-46-16-14-39(33-41(44)46)75-30-6-4-5-27-73-28-9-29-74-35-48(68)58-43-13-8-12-40-42(43)34-66(52(40)71)45-15-17-47(67)60-51(45)70/h7-8,10-14,16,18-19,23-24,32-33,44-45,62H,4-6,9,15,17,20-22,25-31,34-35H2,1-3H3,(H,58,68)(H,59,69)(H,60,67,70)(H,61,63,64)/t44-,45?/m0/s1
• InChIKey: BFAFHVAEQVCNFF-RQVKAFHBSA-N
• XLogP: 6.83
• TPSA: 257.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.20
LogP ≤ 5	6.83
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-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]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-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 168969914) is tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]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-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]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-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc(C(=O)N[C@H]3CCOc4ccc(OCCCCCOCCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc43)c2)(c2nc(-c3ccncc3)n[nH]2)CC1.

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

The InChIKey is BFAFHVAEQVCNFF-RQVKAFHBSA-N. The full InChI is InChI=1S/C56H66N10O11/c1-55(2,3)77-54(72)65-25-21-56(22-26-65,53-61-49(63-64-53)36-18-23-57-24-19-36)62-38-11-7-10-37(32-38)50(69)59-44-20-31-76-46-16-14-39(33-41(44)46)75-30-6-4-5-27-73-28-9-29-74-35-48(68)58-43-13-8-12-40-42(43)34-66(52(40)71)45-15-17-47(67)60-51(45)70/h7-8,10-14,16,18-19,23-24,32-33,44-45,62H,4-6,9,15,17,20-22,25-31,34-35H2,1-3H3,(H,58,68)(H,59,69)(H,60,67,70)(H,61,63,64)/t44-,45?/m0/s1.

What are the key properties of tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?

tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 1055.20 g/mol, XLogP of 6.83, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[(4S)-6-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]-3,4-dihydro-2H-chromen-4-yl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168969914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).