tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)

C157H291N11O42 — CID 167679269

About tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)

tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate) (PubChem CID 167679269) has the molecular formula C157H291N11O42 and a molecular weight of 3005.09 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate).

Molecular Properties

• Compound Name: tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)
• PubChem CID: 167679269
• Molecular Formula: C157H291N11O42
• Molecular Weight: 3005.09 g/mol
• Exact Mass: 3003.10
• IUPAC Name: tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCN)C(=O)OC(C)(C)C.CCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCCOCCOCCC(=O)ON1C(=O)CCC1=O.CCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C54H102N4O14.C40H76N2O8.C39H75N3O8.2C12H19NO6/c1-8-34-65-40-41-66-36-29-48(60)56-32-39-70-45-43-68-37-30-49(61)57-33-38-69-44-42-67-35-28-47(59)55-31-24-23-25-46(52(64)72-54(5,6)7)58-50(62)26-21-19-17-15-13-11-9-10-12-14-16-18-20-22-27-51(63)71-53(2,3)4;1-8-30-47-32-33-48-31-28-35(43)41-29-24-23-25-34(38(46)50-40(5,6)7)42-36(44)26-21-19-17-15-13-11-9-10-12-14-16-18-20-22-27-37(45)49-39(2,3)4;1-38(2,3)49-36(45)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-35(44)42-33(37(46)50-39(4,5)6)23-21-22-28-41-34(43)26-29-47-31-32-48-30-27-40;2*1-2-6-17-8-9-18-7-5-12(16)19-13-10(14)3-4-11(13)15/h46H,8-45H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62);34H,8-33H2,1-7H3,(H,41,43)(H,42,44);33H,7-32,40H2,1-6H3,(H,41,43)(H,42,44);2*2-9H2,1H3/t46-;34-;33-;;/m000../s1
• InChIKey: VGWLUKLBKYZGRT-HAQFHRIVSA-N
• XLogP: 24.03
• TPSA: 673.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 132
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3005.09
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)?

The IUPAC name of tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate) (CID 167679269) is tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate).

What is the SMILES notation for tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)?

The canonical SMILES for tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate) is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCN)C(=O)OC(C)(C)C.CCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCCOCCOCCC(=O)ON1C(=O)CCC1=O.CCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)?

The InChIKey is VGWLUKLBKYZGRT-HAQFHRIVSA-N. The full InChI is InChI=1S/C54H102N4O14.C40H76N2O8.C39H75N3O8.2C12H19NO6/c1-8-34-65-40-41-66-36-29-48(60)56-32-39-70-45-43-68-37-30-49(61)57-33-38-69-44-42-67-35-28-47(59)55-31-24-23-25-46(52(64)72-54(5,6)7)58-50(62)26-21-19-17-15-13-11-9-10-12-14-16-18-20-22-27-51(63)71-53(2,3)4;1-8-30-47-32-33-48-31-28-35(43)41-29-24-23-25-34(38(46)50-40(5,6)7)42-36(44)26-21-19-17-15-13-11-9-10-12-14-16-18-20-22-27-37(45)49-39(2,3)4;1-38(2,3)49-36(45)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-35(44)42-33(37(46)50-39(4,5)6)23-21-22-28-41-34(43)26-29-47-31-32-48-30-27-40;2*1-2-6-17-8-9-18-7-5-12(16)19-13-10(14)3-4-11(13)15/h46H,8-45H2,1-7H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62);34H,8-33H2,1-7H3,(H,41,43)(H,42,44);33H,7-32,40H2,1-6H3,(H,41,43)(H,42,44);2*2-9H2,1H3/t46-;34-;33-;;/m000../s1.

What are the key properties of tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)?

tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate) has a molecular weight of 3005.09 g/mol, XLogP of 24.03, 132 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate) is sourced from PubChem (CID 167679269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).