bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate

C93H103Cl9N26O29 — CID 167585160

About bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate

bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate (PubChem CID 167585160) has the molecular formula C93H103Cl9N26O29 and a molecular weight of 2368.08 g/mol. Its IUPAC name is bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
• PubChem CID: 167585160
• Molecular Formula: C93H103Cl9N26O29
• Molecular Weight: 2368.08 g/mol
• Exact Mass: 2362.46
• IUPAC Name: bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
• SMILES: O=C(CCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl.O=C(CCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl.O=C(CCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)NCCCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C31H33Cl3N10O9.2C31H35Cl3N8O10/c32-31(33,34)28(39-29-36-9-2-10-37-29)40-30(50)52-13-3-11-35-22(45)8-14-51-15-12-43-16-18(41-42-43)17-53-21-5-1-4-19-24(21)27(49)44(26(19)48)20-6-7-23(46)38-25(20)47;2*32-31(33,34)28(40-29-37-10-2-11-38-29)41-30(49)52-14-3-12-35-21(43)8-15-50-16-9-22(44)36-13-17-51-20-5-1-4-18-24(20)27(48)42(26(18)47)19-6-7-23(45)39-25(19)46/h1-2,4-5,9-10,16,20,28H,3,6-8,11-15,17H2,(H,35,45)(H,40,50)(H,36,37,39)(H,38,46,47);2*1-2,4-5,10-11,19,28H,3,6-9,12-17H2,(H,35,43)(H,36,44)(H,41,49)(H,37,38,40)(H,39,45,46)
• InChIKey: HRYBGIYREFUFPR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 710.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 53
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.08
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate?

The IUPAC name of bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate (CID 167585160) is bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate.

What is the SMILES notation for bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate?

The canonical SMILES for bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate is O=C(CCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl.O=C(CCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl.O=C(CCOCCn1cc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)NCCCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl.

What is the InChIKey of bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate?

The InChIKey is HRYBGIYREFUFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N10O9.2C31H35Cl3N8O10/c32-31(33,34)28(39-29-36-9-2-10-37-29)40-30(50)52-13-3-11-35-22(45)8-14-51-15-12-43-16-18(41-42-43)17-53-21-5-1-4-19-24(21)27(49)44(26(19)48)20-6-7-23(46)38-25(20)47;2*32-31(33,34)28(40-29-37-10-2-11-38-29)41-30(49)52-14-3-12-35-21(43)8-15-50-16-9-22(44)36-13-17-51-20-5-1-4-18-24(20)27(48)42(26(18)47)19-6-7-23(45)39-25(19)46/h1-2,4-5,9-10,16,20,28H,3,6-8,11-15,17H2,(H,35,45)(H,40,50)(H,36,37,39)(H,38,46,47);2*1-2,4-5,10-11,19,28H,3,6-9,12-17H2,(H,35,43)(H,36,44)(H,41,49)(H,37,38,40)(H,39,45,46).

What are the key properties of bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate?

bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate has a molecular weight of 2368.08 g/mol, XLogP of 3.92, 53 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[3-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate);3-[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]ethoxy]propanoylamino]propyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 167585160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).