tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate

C57H99N5O16 — CID 91325216

About tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate

tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate (PubChem CID 91325216) has the molecular formula C57H99N5O16 and a molecular weight of 1110.44 g/mol. Its IUPAC name is tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate.

Molecular Properties

• Compound Name: tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate
• PubChem CID: 91325216
• Molecular Formula: C57H99N5O16
• Molecular Weight: 1110.44 g/mol
• Exact Mass: 1109.71
• IUPAC Name: tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On2c(O)ccc2O)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C57H99N5O16/c1-56(2,3)76-52(68)24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-47(63)60-41-44-25-27-45(28-26-44)54(70)61-46(55(71)77-57(4,5)6)29-30-48(64)58-33-35-72-37-39-74-42-49(65)59-34-36-73-38-40-75-43-53(69)78-62-50(66)31-32-51(62)67/h31-32,44-46,66-67H,7-30,33-43H2,1-6H3,(H,58,64)(H,59,65)(H,60,63)(H,61,70)/t44?,45?,46-/m0/s1
• InChIKey: XBCUDARLQAYMPL-DZJLPJKCSA-N
• XLogP: 7.05
• TPSA: 277.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.44
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate?

The IUPAC name of tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate (CID 91325216) is tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate.

What is the SMILES notation for tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate?

The canonical SMILES for tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)On2c(O)ccc2O)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate?

The InChIKey is XBCUDARLQAYMPL-DZJLPJKCSA-N. The full InChI is InChI=1S/C57H99N5O16/c1-56(2,3)76-52(68)24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-47(63)60-41-44-25-27-45(28-26-44)54(70)61-46(55(71)77-57(4,5)6)29-30-48(64)58-33-35-72-37-39-74-42-49(65)59-34-36-73-38-40-75-43-53(69)78-62-50(66)31-32-51(62)67/h31-32,44-46,66-67H,7-30,33-43H2,1-6H3,(H,58,64)(H,59,65)(H,60,63)(H,61,70)/t44?,45?,46-/m0/s1.

What are the key properties of tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate?

tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate has a molecular weight of 1110.44 g/mol, XLogP of 7.05, 44 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 20-[[4-[[(2S)-5-[2-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoate is sourced from PubChem (CID 91325216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).