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

C55H66N10O10 — CID 175915605

About tert-butyl 4-[3-[[(1R)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 175915605) has the molecular formula C55H66N10O10 and a molecular weight of 1027.19 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(1R)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
• PubChem CID: 175915605
• Molecular Formula: C55H66N10O10
• Molecular Weight: 1027.19 g/mol
• Exact Mass: 1026.50
• IUPAC Name: tert-butyl 4-[3-[[(1R)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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)c1ccc(OCCCCCOCCCOCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C55H66N10O10/c1-36(57-49(68)39-11-8-12-40(33-39)61-55(23-27-64(28-24-55)53(71)75-54(2,3)4)52-60-48(62-63-52)38-21-25-56-26-22-38)37-15-17-41(18-16-37)74-32-7-5-6-29-72-30-10-31-73-35-47(67)58-44-14-9-13-42-43(44)34-65(51(42)70)45-19-20-46(66)59-50(45)69/h8-9,11-18,21-22,25-26,33,36,45,61H,5-7,10,19-20,23-24,27-32,34-35H2,1-4H3,(H,57,68)(H,58,67)(H,59,66,69)(H,60,62,63)/t36-,45?/m1/s1
• InChIKey: XDYLVLWKXFSVHS-LUKFXZHXSA-N
• XLogP: 7.07
• TPSA: 248.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.19
LogP ≤ 5	7.07
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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]propoxy]pentoxy]phenyl]ethyl]carbamoyl]anilino]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 175915605) is tert-butyl 4-[3-[[(1R)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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)c1ccc(OCCCCCOCCCOCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is XDYLVLWKXFSVHS-LUKFXZHXSA-N. The full InChI is InChI=1S/C55H66N10O10/c1-36(57-49(68)39-11-8-12-40(33-39)61-55(23-27-64(28-24-55)53(71)75-54(2,3)4)52-60-48(62-63-52)38-21-25-56-26-22-38)37-15-17-41(18-16-37)74-32-7-5-6-29-72-30-10-31-73-35-47(67)58-44-14-9-13-42-43(44)34-65(51(42)70)45-19-20-46(66)59-50(45)69/h8-9,11-18,21-22,25-26,33,36,45,61H,5-7,10,19-20,23-24,27-32,34-35H2,1-4H3,(H,57,68)(H,58,67)(H,59,66,69)(H,60,62,63)/t36-,45?/m1/s1.

What are the key properties of tert-butyl 4-[3-[[(1R)-1-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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 1027.19 g/mol, XLogP of 7.07, 22 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-[4-[5-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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 175915605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).